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Journal articles on the topic 'Voigt-Reuss-Hill'

Author: Grafiati

Published: 7 July 2024

Last updated: 31 July 2025

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1

Villalobos-Portillo, Edgar E., Luis Fuentes-Montero, María E. Montero-Cabrera, Diana C. Burciaga-Valencia, and Luis E. Fuentes-Cobas. "Polycrystal piezoelectricity: revisiting the Voigt-Reuss-Hill approximation." Materials Research Express 6, no. 11 (2019): 115705. http://dx.doi.org/10.1088/2053-1591/ab46f2.

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2

Zuo, L., M. Humbert, and C. Esling. "Elastic properties of polycrystals in the Voigt-Reuss-Hill approximation." Journal of Applied Crystallography 25, no. 6 (1992): 751–55. http://dx.doi.org/10.1107/s0021889892004874.

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3

Gnäupel-Herold, Thomas. "ISODEC: software for calculating diffraction elastic constants." Journal of Applied Crystallography 45, no. 3 (2012): 573–74. http://dx.doi.org/10.1107/s0021889812014252.

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A program is introduced that calculates diffraction elastic constants for the Reuss, modified Voigt, Hill, Kröner and inverse Kröner models. For materials with preferred orientation it uses the orientation distribution function (ODF) to calculate the anisotropic stress factors. The ODF is read in text format as output from the freely available texture programspopLAandMTEX. The software also calculates the orientation-dependent mixing ratios of intensities of overlapped reflections, anisotropic bulk constants, and stress from lattice strain andvice versa.

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4

Liu, Jide, Xiaoming Du, Xue Wang, et al. "First-Principles Calculations of Elasticity Properties of AgW₂₀ Alloy." Journal of Physics: Conference Series 2459, no. 1 (2023): 012008. http://dx.doi.org/10.1088/1742-6596/2459/1/012008.

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Abstract In this paper, the first-principles calculations based on DFT were employd to investigate the elasticity characteristics of AgW20 alloy. The elasticity constants of the single crystals are calculated using the finite strain method and Voigt – Reuss – Hill (VRH) approach. The universal anisortropic index (AU ), shear anisortropic index, orientation dependency of Young’s modulus, bulk modulus were used to characterize elasticity anisortropy behaviors. The calculated elasticity properties of AgW20 alloy show a remarkable elasticity anisortropy for AgW20 alloy.

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Ishaje, Michael E., Kseniia Minakova, Valentyna Sirenko, and Ivan Bondar. "Study of structural and mechanical properties of the C2CaNa half-Heusler alloy using density functional theory approach." Low Temperature Physics 50, no. 6 (2024): 467–71. http://dx.doi.org/10.1063/10.0026085.

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The mechanical properties of the half-Heusler alloy C2CaNa using density functional theory approach as installed in Quantum Espresso software was examined. We observed that C2CaNa will be easily compressed due to the small value of its bulk modulus. The values of the lattice constant a0, elastic constants (C11, C12, C14), Young’s modulus E, Piosson’s ratio ν, Shear modulus G, Zener anitropy A, pressure derivative B′, and band-gap Eg were obtained. Also the Voigt approximation, Reuss approximation and the Voigt–Reuss–Hill average of the approximation were gotten. Calculated values of G/B ratio

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6

Svetashkov, Alexander, Nikolay Kupriyanov, and Kayrat Manabaev. "Modifications of the Mathematical Crisher Model for Effective Moduli of Two-Component Elastic Isotropic Composite." Key Engineering Materials 685 (February 2016): 206–10. http://dx.doi.org/10.4028/www.scientific.net/kem.685.206.

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The problem of determining the effective properties of composite materials is actual problem for deformable body mechanics. The model, proposed by Crisher for modeling effective values of the coefficient of thermal conductivity, has been considered. Modifications of this mathematical model for two-component elastic composite were built. Model of Hill-Budiansky compresses classic fork of Voigt-Reuss, if it is added by Voigt component. Expressions of hybrid effective characteristics through the use of effective Hashin-Shtrikman moduli are built. The accuracy is estimated depending on the type of

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Li, Ang, Liyan Zhang, Jianguo Yang, et al. "Study on Anisotropic Petrophysical Modeling of Shale: A Case Study of Shale Oil in Qingshankou Formation in Sanzhao Sag, Songliao Basin, China." Geofluids 2023 (April 27, 2023): 1–21. http://dx.doi.org/10.1155/2023/6236986.

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Seismic petrophysics is an important link between seismic elastic properties and reservoir physical properties. Based on the petrological and microstructure characteristics of shale in the Qingshankou formation of Sanzhao sag in the north of Songliao Basin, this paper presents an anisotropy petrophysical model with complex pore structure suitable for organic shale constructed with the use of the Voigt-Reuss-Hill average model, an anisotropy self-consistent approximation+differential effective medium model, and the layering of clay and kerogen is simulated by using the Voigt-Reuss-Hill average

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8

Huang, Bo, Yong Hua Duan, Sun Yong, and Ming Jun Peng. "Elastic Properties and Electronic Structures of L1₂-TiAl₃ and L1₂-Ti(Al,Pt)₃: A Density Functional Theory Investigation." Materials Science Forum 817 (April 2015): 816–25. http://dx.doi.org/10.4028/www.scientific.net/msf.817.816.

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First-principles calculations have been carried out to investigate the elastic properties and electronic structures of L12-TiAl3and L12-Ti (Al, Pt)3. The optimized structural parameters were largely consistent with the experimental values. The electronic density of states (DOS) and the differences of charge density distribution were given. The independent single-crystal elastic constants and polycrystalline elastic parameters such as bulk modulusB, Young’s modulusE, shear modulusG, Poisson’s ratioνand anisotropy valueAhave been calculated by Voigt-Reuss-Hill averaging scheme. The results indic

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9

Wang, H. Y., F. Y. Xue, Nai Hui Zhao, and De Jun Li. "First-Principles Calculation of Elastic Properties of TiB₂ and ZrB₂." Advanced Materials Research 150-151 (October 2010): 40–43. http://dx.doi.org/10.4028/www.scientific.net/amr.150-151.40.

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Based on Density Functional Theory (DFT), using first-principles pseudopotential plane wave method, elastic properties and electronic structure of TiB2 and ZrB2 were calculated. The elastic constants of these compounds were calculated by Voigt-Reuss-Hill method. The results show that the elastic modulus of TiB2 and ZrB2 are 594 and 520 GPa, and the shear modulus are 268 and 229 GPa, respectively. Pugh empirical criterion and Poisson's ratio show that the two compounds are very brittle, and the brittleness of TiB2 is higher than ZrB2. Finally, the differences in elastic properties between TiB2

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10

Vermeulen, Arnold C., Christopher M. Kube, and Nicholas Norberg. "Implementation of the self-consistent Kröner–Eshelby model for the calculation of X-ray elastic constants for any crystal symmetry." Powder Diffraction 34, no. 2 (2019): 103–9. http://dx.doi.org/10.1017/s088571561900037x.

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In this paper, we will report about the implementation of the self-consistent Kröner–Eshelby model for the calculation of X-ray elastic constants for general, triclinic crystal symmetry. With applying appropriate symmetry relations, the point groups of higher crystal symmetries are covered as well. This simplifies the implementation effort to cover the calculations for any crystal symmetry. In the literature, several models can be found to estimate the polycrystalline elastic properties from single crystal elastic constants. In general, this is an intermediate step toward the calculation of th

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11

Muñoz-Romero, Alejandro, L. Fuentes-Montero, M. E. Montero-Cabrera, U. Trivedi, and Luis E. Fuentes-Cobas. "Textured Multiferroics: 2-D Diffraction and Properties Prediction." Materials Science Forum 702-703 (December 2011): 1007–10. http://dx.doi.org/10.4028/www.scientific.net/msf.702-703.1007.

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A description of recent work performed by collaboration among the CIMAV Crystal Physics Group, the ILL Diffraction Group and the GEC Nanotechnology Education and Research Centre (NERC), regarding structure-electromagnetic properties relationships, is given. Structure analysis puts emphasis on thin films texture characterization. The new software package ANAELU, for texture analysis via two-dimensional (2-D) diffraction detection, is described. Crystallographic texture plays a significant role on ferroic and multiferroic bulk and nano-structured materials properties. With the objective of estim

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12

León-Flores, J., M. Romero, J. Rosas-Huerta, and R. Escamilla. "Ab Initio study of the crystal structure and the elastic properties of the Mo0.85Nb0.15B3 compound under pressure." MRS Advances 4, no. 63 (2019): 3453–61. http://dx.doi.org/10.1557/adv.2019.420.

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ABSTRACTThe elastic constants, elastic modulus, anisotropy, Debye temperature, and sound velocity properties of Mo0.85Nb0.15B3 were investigated by first-principles calculations under pressure based on the generalized gradient approximation (GGA) proposed by Perdew–Burke-Ernzerhof (PBE). Employing the stress-strain method and the Voigt-Reuss-Hill approximations, were calculated the elastic properties of single and polycrystalline crystals; Bulk modulus (B), Young modulus (E), Poisson ratio (ν), Pugh ratio (G/B), Debye temperature and the Cauchy pressure terms. The calculated ν, Cauchy pressure

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13

Park, N. J., H. J. Bunge, H. Kiewel, and L. Fritsche. "Calculation of Effective Elastic Moduli of Textured Materials." Textures and Microstructures 23, no. 1 (1995): 43–59. http://dx.doi.org/10.1155/tsm.23.43.

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Effective elastic constants of polycrystalline materials were determined with a recently developed method. This method bases on the modelation of the actual material by a cluster of 100 to 500 single crystals. In the present version of the scheme parallelepipeds are used. The ODF was calculated with the series expansion method. The transformation of this ODF into a finite sum of single orientations permits to assign any grain an individual orientation.Reliable results for the effective elastic moduli of textured materials are reported. They lie always within the bounds of Voigt and Reuss. The

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14

Mengmeng Wu, Mengmeng Wu, Rongkai Pan Rongkai Pan, Jilei Liang Jilei Liang, Guohai Zhou Guohai Zhou та Li Ma and Chunyu Zhang Li Ma and Chunyu Zhang. "Structural, Elastic and Electronic Properties of γ˝ Phase Precipitate in Mg-Gd-Zn Alloy". Journal of the chemical society of pakistan 41, № 6 (2019): 932. http://dx.doi.org/10.52568/000826/jcsp/41.06.2019.

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The γ˝ phase (Mg4GdZn) precipitate in Mg-Gd-Zn alloy was calculated via ﬁrst-principle density functional theory within the generalized gradient approximation. Through structure optimization of full relaxation, the lattice parameters were theoretically obtained, and the calculated Mg4GdZn is the most energetically stable in view of the formation energy. Independent elastic constants were also calculated, illustrating the calculated Mg4GdZn is mechanically stable. The shear modulus, polycrystalline bulk modulus, Poisson ratio, and Young’s modulus of Mg4GdZn were calculated via the Voigt-Reuss-H

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15

Yao, Qiang. "Elastic Properties and Electronic Structure of L1₂ (Al,Si)₃Sc." Advanced Materials Research 284-286 (July 2011): 1987–90. http://dx.doi.org/10.4028/www.scientific.net/amr.284-286.1987.

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The method of ultrasoft pseudopotential within the generalized gradient approximation has been employed to study the elastic constants and electronic structure of (Al,Si)3Sc precipitate with L12structure in Al-base alloys. Based on the calculated results, the elastic properties of (Al,Si)3Sc precipitate were investigated. The Young’s and shear modulus of the polycrystals for (Al,Si)3Sc precipitate were calculated using Voigt-Reuss-Hill averaging scheme. The calculated results of elastic properties showed that the (Al,Si)3Sc precipitate has a strengthening effect in the Al matrix, owing to the

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16

Shi, Zuhao, Kaiyi Weng, and Neng Li. "The Atomic Structure and Mechanical Properties of ZIF-4 under High Pressure: Ab Initio Calculations." Molecules 28, no. 1 (2022): 22. http://dx.doi.org/10.3390/molecules28010022.

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The effects of pressure on the structural and electronic properties and the ionic configuration of ZIF-4 were investigated through the first-principles method based on the density functional theory. The elastic properties, including the isotropic bulk modulus K, shear modulus G, Young’s modulus E, and Poisson’s ratio ν of the orthorhombic-type structure ZIF-4 were determined using the Voigt–Reuss–Hill averaging scheme. The results show that the ZIF-4 phase is ductile according to the analysis of K/G and Cauchy pressure. The Debye temperatures obtained from the elastic stiffness constants incre

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17

Qian, Wen-Yu, and Chen Yu. "First-principles approach to the mechanical properties of Al2CuX alloys." Thermal Science 29, no. 3 Part A (2025): 1927–34. https://doi.org/10.2298/tsci2503927q.

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The mechanical properties of Al2CuX (X = Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd) alloys have been studied using the first-principles calculation. By analyzing the mechanical stability, it was found that Al2CuRh and Al2CuCd are mechanically unstable, and Al2CuPd and Al2CuAg do not satisfy the Voigt-Reuss-Hill theory. Therefore, in this work only studies the mechanical properties of Al2CuX (X = Y, Zr, Nb, Mo, Tc, Ru), we found the bulk modulus, shear modulus, Young's modulus and Vickers hardness and Pugh?s modulus ratio of Al2CuX are increases, while the Poisson's ratio decreases. In summary, stu

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18

Howard, C. J., and E. H. Kisi. "Measurement of single-crystal elastic constants by neutron diffraction from polycrystals." Journal of Applied Crystallography 32, no. 4 (1999): 624–33. http://dx.doi.org/10.1107/s0021889899002393.

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The relationships of diffraction averaged elastic compliances for an ideally random polycrystal to the single-crystal elastic compliances are given, within the Reuss approximation, for crystal systems with orthorhombic and higher symmetry. For anisotropic materials, these diffraction elastic compliances are dependent on the reflection indexhkl. Expressions for the conventional elastic constants (Young's modulus, Poisson's ratio) are also given. A connection is made to the `X-ray elastic constants' used for diffraction-based measurements of residual stress. The relationships are used to calcula

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19

Wang, Lan Xin, Shan Yao, and Bin Wen. "First-Principle Studies of a High Entropy Solid Solution of AlCoCrCuFeNi_x with Different Mole Fractions of Ni." Materials Science Forum 809-810 (December 2014): 419–25. http://dx.doi.org/10.4028/www.scientific.net/msf.809-810.419.

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The structural properties, elastic properties, and heat of formation of a high entropy alloy (HEA) of AlCoCrCuFeNi containing different mole fraction of Ni. The calculated results indicate that the lattice parameter decreased and the mass density increased as the mole fraction of Ni increased. The high entropy solid solutions AlCoCrCuFeNixusing the FCC model are mechanically stable. The elastic properties have been deduced by Voigt-Reuss-Hill (VRH) approximations, and the calculated ratio of shear modulus to bulk modulus indicated that When the mole fraction of Ni was 0 in the FCC model, or 0.

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20

Fu, Jia, Jukui Guo, Hao Bai, and Weihui Lin. "Structural and elastic properties of CaMg2 Laves phase by Y-parameter and Reuss-Voigt-Hill methods." IOP Conference Series: Materials Science and Engineering 423 (November 6, 2018): 012052. http://dx.doi.org/10.1088/1757-899x/423/1/012052.

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21

Alhan, Preeti, Suresh Kumar, and Ranjan Kumar. "Structure Optimization and Electronic Properties of Co₂tix(X=Si, Ge) Heusler Alloys: A DFT Study." ECS Transactions 107, no. 1 (2022): 13815–22. http://dx.doi.org/10.1149/10701.13815ecst.

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A theoretical study of structural, electronic, magnetic, mechanical and vibrational properties of Co-based heusler alloys, namely Co2TiX(X=Si,Ge); have been studied by the first principle calculations with the Generalized Gradient approximation(GGA) based on Density functional theory(DFT). The total spin magnetic moments per unit cell is 2µB, obeying the Slater-Pauling rule. The electronic band structure along the high symmetry points reveal that majority spin states have metallic character and minority spin states have a band gap at the Fermi level. There are no imaginary phonon mode which il

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22

Le Bourdais, Florian, Audrey Gardahaut, and Nicolas Leymarie. "Characterization of effective elastic constants and anisotropy directions for Wire Arc Additive Manufactured steel samples using RUS." Journal of the Acoustical Society of America 155, no. 3_Supplement (2024): A157. http://dx.doi.org/10.1121/10.0027145.

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In recent years, Resonant Ultrasound Spectroscopy (RUS) has been extensively applied to objects produced by additive manufacturing to characterize elastic material properties, detect defects or geometrical deviations. In this talk, we analyze samples that were produced using the wire-arc additive manufacturing (WAAM) process using different grades of steel wires. Resonance spectra were obtained and allowed to classify samples as either elastically isotropic or anisotropic. Detailed investigation on anisotropic samples (produced with 316L wire) under an orthotropy hypothesis showed that the sam

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Heldmann, Alexander, Markus Hoelzel, Michael Hofmann, et al. "Diffraction-based determination of single-crystal elastic constants of polycrystalline titanium alloys." Journal of Applied Crystallography 52, no. 5 (2019): 1144–56. http://dx.doi.org/10.1107/s1600576719010720.

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Single-crystal elastic constants have been derived by lattice strain measurements using neutron diffraction on polycrystalline Ti-6Al-4V, Ti-6Al-2Sn-4Zr-6Mo and Ti-3Al-8V-6Cr-4Zr-4Mo alloy samples. A variety of model approximations for the grain-to-grain interactions, namely approaches by Voigt, Reuss, Hill, Kroener, de Wit and Matthies, including texture weightings, have been applied and compared. A load-transfer approach for multiphase alloys was also implemented and the results are compared with single-phase data. For the materials under investigation, the results for multiphase alloys agre

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SINGH, ANURAG, Jyoti bala, Devraj Singh, and Shakti Singh. "The mechanical, thermo-physical and ultrasonic properties of scandium nitride in B1 and B2 phases." Vietnam Journal of Science and Technology 63, no. 1 (2025): 160–74. https://doi.org/10.15625/2525-2518/20142.

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The mechanical, elastic, thermophysical and nonlinear ultrasonic effect of scandium nitride (ScN) were studied in B1 and B2 both phases at 300K. The working out of the second- and third-order elastic constants (SOECs and TOECs) for ScN were done by using Coulomb and Born-Mayer potential model. The mechanical properties were calculated with the help of SOECs using Voigt–Reuss–Hill approximation. The nonlinear ultrasonic velocities, Debye average velocity and Debye temperature were evaluated with the calculated values of SOECs. The thermophysical properties of ScN were computed along <100>

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25

Rahaman, Md Zahidur, and Md Atikur Rahman. "Investigation of the physical properties of two Laves phase compounds HRh2 (H = Ca and La): A DFT study." International Journal of Modern Physics B 32, no. 12 (2018): 1850149. http://dx.doi.org/10.1142/s0217979218501497.

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By using the first-principle calculations, the structural, elastic, electronic and optical properties of Laves phase intermetallic compounds CaRh2 and LaRh2 prototype with MgCu2 are investigated. The evaluated lattice parameters are consistent with the experimental values. The important elastic properties, such as bulk modulus B, shear modulus G, Young’s modulus Y and the Poisson’s ratio v, are computed by applying the Voigt–Reuss–Hill (VRH) approximation. The analysis of Pugh’s ratio exhibits the ductile nature of both the phases. Electronic conductivity is predicted for both the compounds. M

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Wang, Hui-Yuan, Wen-Ping Si, Shi-Long Li, Nan Zhang, and Qi-Chuan Jiang. "First-principles study of the structural and elastic properties of Ti5Si3 with substitutions Zr, V, Nb, and Cr." Journal of Materials Research 25, no. 12 (2010): 2317–24. http://dx.doi.org/10.1557/jmr.2010.0293.

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The formation enthalpy, electronic structures, and elastic moduli of the intermetallic compound Ti5Si3 with substitutions Zr, V, Nb, and Cr are investigated by using first-principles methods based on the density-functional theory. Our calculation shows that the site occupancy behaviors of alloying elements in Ti5Si3, determined by their atom radius, are consistent with the available experimental observations. Furthermore, using the Voigt–Reuss–Hill (VRH) approximation method, we obtained the bulk modulus B, shear modulus G, and the Young’s modulus E. Among these four substitutions, the V, Nb,

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Ali, Md Lokman, and Md Zahidur Rahaman. "Investigation of different physical aspects such as structural, mechanical, optical properties and Debye temperature of Fe2ScM (M=P and As) semiconductors: A DFT-based first principles study." International Journal of Modern Physics B 32, no. 10 (2018): 1850121. http://dx.doi.org/10.1142/s0217979218501217.

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By using first principles calculation dependent on the density functional theory (DFT), we have investigated the mechanical, structural properties and the Debye temperature of Fe2ScM (M=P and As) compounds under various pressures up to 60 GPa. The optical properties have been investigated under zero pressure. Our calculated optimized structural parameters of both the materials are in good agreement with other theoretical predictions. The calculated elastic constants show that Fe2ScM (M=P and As) compounds are mechanically stable under external pressure below 60 GPa. From the elastic constants,

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Fu, Jia, Hao Bai, Zhaoyuan Zhang, and Weihui Lin. "Elastic constants and homogenized moduli of manganese carbonate structure based on molecular dynamics and Reuss-Voigt-Hill methods." IOP Conference Series: Materials Science and Engineering 423 (November 6, 2018): 012046. http://dx.doi.org/10.1088/1757-899x/423/1/012046.

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Satta, Niccolò, Hauke Marquardt, Alexander Kurnosov, et al. "Single-crystal elasticity of iron-bearing phase E and seismic detection of water in Earth's upper mantle." American Mineralogist 104, no. 10 (2019): 1526–29. http://dx.doi.org/10.2138/am-2019-7084.

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Abstract The elastic properties of Mg2.12(2)Fe0.21(2)Ni0.01Si1.15(1)O6H2.67(8) phase E single crystals with Fe3+/ΣFe = 0.25(3) have been determined by Brillouin spectroscopy at ambient conditions. We find that that the elasticity of iron-bearing phase E is described by the six independent stiffness tensor components (all in units of GPa): C11 = 192.2(6), C12 = 56.4(8), C13 = 43.5(8), C14 = –4.3(3), C33 = 192.1(7), C44 = 46.4(3). The Voigt-Reuss-Hill averages of bulk and shear moduli are 95.9(4) and 59.6(2) GPa, respectively. The aggregate velocities of iron-bearing phase E are νP = 7.60(2) and

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Wang, Lan Xin, Shan Yao, and Bin Wen. "First-Principle Studies Al-Fe-Ti-Cr-Zn-Cu High Entropy Solid Solutions with Pressure-Induced." Materials Science Forum 809-810 (December 2014): 333–47. http://dx.doi.org/10.4028/www.scientific.net/msf.809-810.333.

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The structural properties, elastic properties, mechanical stability, and phase transition of equiatomic Al-Fe-Ti-Cr-Zn-Cu high entropy solid solutions from binary (Al-Fe) to hexanary (Al-Fe-Ti-Cr-Zn-Cu) composition with pressure-induced have been analyzed using density functional theory calculations. The results indicate that the lattice parameters decrease, the mass densities increase with the pressure-increased. The mechanically stability may improve with the pressure increased appropriately for ternary Al-Fe-Ti and quaternary Al-Fe-Ti-Cr. The Young’s modulus has nothing to do with the press

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Li, Bo, Yonghua Duan, Mingjun Peng, Li Shen, and Huarong Qi. "Anisotropic Elastic and Thermal Properties of M2InX (M = Ti, Zr and X = C, N) Phases: A First-Principles Calculation." Metals 12, no. 7 (2022): 1111. http://dx.doi.org/10.3390/met12071111.

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First-principles calculations were used to estimate the anisotropic elastic and thermal properties of Ti2lnX (X = C, N) and Zr2lnX (X = C, N) M2AX phases. The crystals’ elastic properties were computed using the Voigt-Reuss-Hill approximation. Firstly, the material’s elastic anisotropy was explored, and its mechanical stability was assessed. According to the findings, Ti2lnC, Ti2lnN, Zr2lnC, and Zr2lnN are all brittle materials. Secondly, the elasticity of Ti2lnX (X = C, N) and Zr2lnX (X = C, N) M2AX phase are anisotropic, and the elasticity of Ti2lnX (X = C, N) and Zr2lnX (X = C, N) systems a

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Yao, Qiang, Tong Lu, Qiong Wang, Yan Wang, and Yu Hong Zhu. "First-Principles Investigation of Phase Stability, Elastic and Thermodynamic Properties in L1₂ Co₃(Al,Mo,Ta) Phase." Materials Science Forum 898 (June 2017): 438–45. http://dx.doi.org/10.4028/www.scientific.net/msf.898.438.

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First-principles calculations have been performed to investigate the phase stability, elastic, and thermodynamic properties of Co3(Al,Mo,Ta) with the L12 structure. Calculated elastic constants showed that Co3(Al,Mo,Ta) is mechanically stable and possesses intrinsic ductility. Young’s and shear moduli of polycrystalline Co3(Al,Mo,Ta) were calculated using the Voigt-Reuss-Hill approach. It was found that the shear and Young’s moduli of Co3(Al,Mo,Ta) were smaller than those of Co3(Al,W). States density indicated the existence of covalent-like bonding in Co3(Al,Mo,Ta). Temperature-dependent therm

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Chowdhury, Uttam Kumar, and Tapas Chandra Saha. "An ab-initio Investigation: The physical properties of ScIr-=SUB=-2-=/SUB=- Superconductor -=SUP=-*-=/SUP=-." Физика твердого тела 61, no. 4 (2019): 659. http://dx.doi.org/10.21883/ftt.2019.04.47408.332.

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AbstractUsing ab initio technique the physical properties of ScIr_2 superconductor have been investigated with T _c 1.03 K with a MgCu_2-type structure. We have carried out the plane-wave pseudopotential approach within the framework of the first-principles density functional theory (DFT) implemented within the CASTEP code. The calculated structural parameters confirm a good agreement with the experimental and other theoretical results. Using the Voigt-Reuss-Hill (VRH) averaging scheme the most important elastic properties including the bulk modulus B, shear modulus G , Young’s modulus E and P

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Schoderböck, Peter, Peter Leibenguth, and Michael Tkadletz. "Pattern decomposition for residual stress analysis: a generalization taking into consideration elastic anisotropy and extension to higher-symmetry Laue classes." Journal of Applied Crystallography 50, no. 4 (2017): 1011–20. http://dx.doi.org/10.1107/s1600576717006616.

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The residual stress state of ion-conducting layers (yttria stabilized zirconia) and protective hard coatings (α-aluminium oxide, titanium carbonitride) was investigated using X-ray diffraction techniques. Its evaluation within the tetragonal, trigonal and cubic phases present was performed by a whole powder pattern decomposition procedure according to Pawley. Going beyond previous work, the applied refinements directly include the influence of elastic anisotropy on the residual stress results. Starting from the single-crystal elastic coefficients, the X-ray elastic constants according to the V

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Wohlschlögel, M., W. Baumann, U. Welzel, and Eric J. Mittemeijer. "Mechanical Stress Gradients in Thin Films Analyzed Employing X-Ray Diffraction Measurements at Constant Penetration/Information Depths." Materials Science Forum 524-525 (September 2006): 19–24. http://dx.doi.org/10.4028/www.scientific.net/msf.524-525.19.

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Stress gradients have been investigated employing a measurement strategy for diffraction measurements at constant penetration/information depths. Two examples have been considered: (i) sputter-deposited copper thin films on silicon wafers and (ii) γ’-Fe4N1-x layers on α-Fe substrates obtained by gaseous nitriding. In the Cu thin films rather low tensile stresses, increasing in magnitude with increasing penetration/information depth have been found. An evaluation of the measured lattice strains has been performed on the basis of the f(ψ) method, where the X-ray elastic constants (XEC’s) have be

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Man, Chi-Sing, and Mojia Huang. "A Simple Explicit Formula for the Voigt-Reuss-Hill Average of Elastic Polycrystals with Arbitrary Crystal and Texture Symmetries." Journal of Elasticity 105, no. 1-2 (2011): 29–48. http://dx.doi.org/10.1007/s10659-011-9312-y.

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Radjai, R., N. Guechi, and D. Maouche. "An ab initio study of structural, elastic and electronic properties of hexagonal MAuGe (M = Lu, Sc) compounds." Condensed Matter Physics 24, no. 1 (2021): 13706. http://dx.doi.org/10.5488/cmp.24.13706.

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In this paper, we performed a detailed theoretical study of structural, elastic and electronic properties of two germanides LuAuGe and ScAuGe by means of first-principles calculations using the pseudopotential plane-wave method within the generalized gradient approximation. The crystal lattice parameters and the internal coordinates are in good agreement with the existing experimental and theoretical reports, which proves the reliability of the applied theoretical method. The hydrostatic pressure effect on the structural parameters is shown. The monocrystalline elastic constants were calculate

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Hutami, Harnanti Yogaputri, Fitriyani Fitriyani, Tiara Larasati Priniarti, and Handoyo Handoyo. "Analisis Model Kecepatan Gelombang-P pada Coal-Seam Gas Studi Kasus Cekungan Sumatera Selatan, Indonesia." Jurnal Geofisika Eksplorasi 6, no. 2 (2020): 113–20. http://dx.doi.org/10.23960/jge.v6i2.74.

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The rock physics model is one effective yet challenging way to investigate the coal-seam gas potential in Indonesia. However, because of the complex conditions of the Coal-Seam Gas Reservoirs, it is difficult to establish models. Despite the scarce modeling, this study aims to estimate the relation of gas-saturated within pores of coal seam to the elastic properties of rock, which is P-wave velocity. First, the coal seam minerals are applied to quantify matrix moduli using the Voigt-Reuss-Hill Average method. Pride’s simple equation is used to estimate the elastic properties of the coal seam a

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Li, Yingzhe, and Jay D. Bass. "Single Crystal Elastic Properties of Hemimorphite, a Novel Hydrous Silicate." Minerals 10, no. 5 (2020): 425. http://dx.doi.org/10.3390/min10050425.

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Hemimorphite, with the chemical formula Zn4Si2O7(OH)2·H2O, contains two different types of structurally bound hydrogen: molecular water and hydroxyl. The elastic properties of single-crystal hemimorphite have been determined by Brillouin spectroscopy at ambient conditions, yielding tight constraints on all nine single-crystal elastic moduli (Cij). The Voigt–Reuss–Hill (VRH) averaged isotropic aggregate elastic moduli are KS (VRH) = 74(3) GPa and μ (VRH) = 27(2) GPa, for the adiabatic bulk modulus and shear modulus, respectively. The average of the Hashin–Shtrickman (HS) bounds are Ks (HS) = 74

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Ba, Jing, Peng Hu, Wenhui Tan, Tobias M. Müller, and Li-Yun Fu. "Brittle mineral prediction based on rock-physics modelling for tight oil reservoir rocks." Journal of Geophysics and Engineering 18, no. 6 (2021): 970–83. http://dx.doi.org/10.1093/jge/gxab062.

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Abstract The reservoir rocks from Chang-7 member of Yanchang Formation of Ordos Basin are characterised with heterogeneous fabric structures at the pore scale, and low porosity/permeability is exhibited at the macro scale. Precise prediction of reservoir brittleness is of great significance to oil production. Ultrasonic experiments are performed on tight sandstones collected from the target formation. A rock-physics model (RPM) is presented based on the Voigt–Reuss–Hill average (VRH), self-consistent approximation (SCA) and differential effective medium (DEM) theory. The brittleness characteri

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Handoyo, Handoyo, M. Rizki Sudarsana, and Restu Almiati. "Rock Physics Modeling and Seismic Interpretation to Estimate Shally Cemented Zone in Carbonate Reservoir Rock." Journal of Geoscience, Engineering, Environment, and Technology 1, no. 1 (2016): 45. http://dx.doi.org/10.24273/jgeet.2016.11.6.

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Carbonate rock are important hydrocarbon reservoir rocks with complex texture and petrophysical properties (porosity and permeability). These complexities make the prediction reservoir characteristics (e.g. porosity and permeability) from their seismic properties more difficult. The goal of this paper are to understanding the relationship of physical properties and to see the signature carbonate initial rock and shally-carbonate rock from the reservoir. To understand the relationship between the seismic, petrophysical and geological properties, we used rock physics modeling from ultrason

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Startt, Jacob K., and Chaitanya S. Deo. "First Principles Study of the Structure and Elastic Properties of Thorium Metal." MRS Advances 1, no. 35 (2016): 2447–52. http://dx.doi.org/10.1557/adv.2016.500.

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ABSTRACTThorium has long been considered a possible source of fuel for use in power generating nuclear reactors. While much attention and interest have focused on thorium oxide, metallic thorium alloys were investigated in the past as fuel candidates for fast and thermal breeder reactors. In this work, thorium’s two solid allotropes (face centered cubic α and body centered cubic β) are modelled using Density Functional Theory (DFT). The Vienna Ab Initio Simulation Package (VASP) is used to determine structural and elastic properties, as well as the density of states. The Voigt-Reuss-Hill appro

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Prazyan, Tigran L., and Yuri N. Zhuravlev. "Ab initio study of naphthalene and anthracene elastic properties." International Journal of Modern Physics C 29, no. 03 (2018): 1850024. http://dx.doi.org/10.1142/s0129183118500249.

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A study of the crystal structure, mechanical and acoustic properties of two [Formula: see text] and [Formula: see text] monoclinic phases of naphthalene and anthracene was performed using ab initio method of linear combination of atomic orbitals (LCAO) and basis sets: C_6-21G*, H_3-1p1G. The method was implemented in the CRYSTAL[Formula: see text]14,[Formula: see text]17 software package using electron density functional theory including van der Waals interactions (DFT-D2 and DFT-D3 (BJ)), in the local density approximation (LDA) with VWN exchange-correlation potential, gradient approximation

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Scardi, P., and Y. H. Dong. "Residual stress in fiber-textured thin films of cubic materials." Journal of Materials Research 16, no. 1 (2001): 233–42. http://dx.doi.org/10.1557/jmr.2001.0036.

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The effect of fiber texture on the x-ray residual stress analysis in thin films of cubic materials is discussed according to different mechanical models. The x-ray elastic constants (XECs) were calculated from single-crystal elastic constants for Cu, cubic ZrO2, and TiN, in the case of a typical [111] fiber texture with different spread of orientations [expressed by the half-width at half-maximum of the (111) pole figure]. Calculations were performed according to Reuss, Voigt, and Hill models, considering different crystallographic directions in cubic structures, in order to underline the effe

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Aligholi, Saeed, and Manoj Khandelwal. "Computing Elastic Moduli of Igneous Rocks Using Modal Composition and Effective Medium Theory." Geosciences 12, no. 11 (2022): 413. http://dx.doi.org/10.3390/geosciences12110413.

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Elastic constants of rock materials are the basic parameters required for modeling the response of rock materials under mechanical loads. Experimental tests for determining these properties are expensive, time-consuming and suffer from a high uncertainty due to both experimental limitations and the heterogeneous nature of rock materials. To avoid such experimental difficulties, in this paper a method is suggested for determining elastic constants of rock materials by determining their porosity and modal composition and employing effective medium theory. The Voigt–Reuss–Hill average is used to

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Linton, Nathan, and Dilpuneet S. Aidhy. "A machine learning framework for elastic constants predictions in multi-principal element alloys." APL Machine Learning 1, no. 1 (2023): 016109. http://dx.doi.org/10.1063/5.0129928.

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On the one hand, multi-principal element alloys (MPEAs) have created a paradigm shift in alloy design due to large compositional space, whereas on the other, they have presented enormous computational challenges for theory-based materials design, especially density functional theory (DFT), which is inherently computationally expensive even for traditional dilute alloys. In this paper, we present a machine learning framework, namely PREDICT (PRedict properties from Existing Database In Complex alloys Territory), that opens a pathway to predict elastic constants in large compositional space with

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Hu, Yintao, Nan Ru, Qiujing Zhou, Heng Cheng, and Guoxin Zhang. "A Study on the Measurement Method of Biot Coefficient for Concrete Based on Experimental Approaches." Materials 17, no. 23 (2024): 5868. http://dx.doi.org/10.3390/ma17235868.

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Concrete stress is a key factor influencing the operational safety of concrete dams, and understanding the true distribution and variation of stress is a major research focus in the field of dam engineering. In the heel region of the dam, internal voids in the concrete may allow external water infiltration under high hydraulic head, leading to changes in the concrete’s elastic modulus and Biot coefficient. These changes, in turn, affect the effective stress experienced by the concrete. Consequently, the measured stress in the heel and toe regions may differ from conventional understanding and

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Zaki, Shrouk E., Mohamed A. Basyooni, Mohammed Tihtih, et al. "Tin diselenide/zirconium disulfide terahertz acoustic multi-layer superlattice for liquid sensing applications of acetonitrile; reconsidering Voigt-Reuss-Hill schemes." Results in Physics 42 (November 2022): 106041. http://dx.doi.org/10.1016/j.rinp.2022.106041.

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Sarioglu, C. "ANALYSIS OF XRD STRESS MEASUREMENT DATA OF NATURALLY GROWN OXIDE FILMS Al2O3AND Cr2O3BASED ON EXISTING REUSS, VOIGT, AND HILL MODELS." Surface Engineering 18, no. 2 (2002): 105–11. http://dx.doi.org/10.1179/026708402225002767.

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Ghellab, T., H. Baaziz, Z. Charifi, et al. "Structural, elastic, electronic and thermoelectric properties of XPN2 (X = Li, Na): First-principles study." International Journal of Modern Physics B 33, no. 21 (2019): 1950234. http://dx.doi.org/10.1142/s0217979219502345.

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Based on the density functional theory (DFT) implemented by the wien2k code which uses the full potential linearized augmented plane wave plus local orbitals (APW + lo) method, we have been able to study different physical properties of X[Formula: see text]PN2 (X = Li, Na) chalcopyrite such as structural, electronic, elastic and thermoelectric properties. According to our calculations, we have found that our structural and electronic parameters, such as the lattice parameter, energy bandgap, the tetragonal ratio, the displacement of the anions, are in very good agreement with the previous expe

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