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Relevant bibliographies by topics / FCC lattice

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Academic literature on the topic 'FCC lattice'

Author: Grafiati

Published: 4 June 2021

Last updated: 11 February 2022

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Journal articles on the topic "FCC lattice"

1

MANN, CASEY, JENNIFER MCLOUD-MANN, RAMONA RANALLI, NATHAN SMITH, and BENJAMIN MCCARTY. "MINIMAL KNOTTING NUMBERS." Journal of Knot Theory and Its Ramifications 18, no. 08 (August 2009): 1159–73. http://dx.doi.org/10.1142/s0218216509007373.

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This article concerns the minimal knotting number for several types of lattices, including the face-centered cubic lattice (fcc), two variations of the body-centered cubic lattice (bcc-14 and bcc-8), and simple-hexagonal lattices (sh). We find, through the use of a computer algorithm, that the minimal knotting number in sh is 20, in fcc is 15, in bcc-14 is 13, and bcc-8 is 18.

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Yang, Chengxing, Kai Xu, and Suchao Xie. "Comparative Study on the Uniaxial Behaviour of Topology-Optimised and Crystal-Inspired Lattice Materials." Metals 10, no. 4 (April 8, 2020): 491. http://dx.doi.org/10.3390/met10040491.

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This work comparatively studies the uniaxial compressive performances of three types of lattice materials, namely face-centre cube (FCC), edge-centre cube (ECC), and vertex cube (VC), which are separately generated by topology optimisation and crystal inspiration. High similarities are observed between the materials designed by these two methods. The effects of design method, cell topology, and relative density on deformation mode, mechanical properties, and energy absorption are numerically investigated and also fitted by the power law. The results illustrate that both topology-optimised and crystal-inspired lattices are mainly dominated by bending deformation mode. In terms of collapse strength and elastic modulus, VC lattice is stronger than FCC and ECC lattices because its struts are arranged along the loading direction. In addition, the collapse strength and elastic modulus of the topology-optimised FCC and ECC are close to those generated by crystal inspiration at lower relative density, but the topology-optimised FCC and ECC are obviously superior at a higher relative density. Overall, all topology-generated lattices outperform the corresponding crystal-guided lattice materials with regard to the toughness and energy absorption per unit volume.

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Callahan, T. K., and E. Knobloch. "Bifurcations on the fcc lattice." Physical Review E 53, no. 4 (April 1, 1996): 3559–62. http://dx.doi.org/10.1103/physreve.53.3559.

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Joshi, R. H., A. Y. Vahora, A. B. Patel, N. K. Bhatt, B. Y. Thakore, and A. R. Jani. "Lattice Dynamics of fcc-Iridium." Quantum Matter 5, no. 3 (June 1, 2016): 403–5. http://dx.doi.org/10.1166/qm.2016.1327.

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Погребняк, А. Д., В. М. Береснев, О. В. Бондар, Я. О. Кравченко, Б. Жоллыбеков, and А. И. Купчишин. "Особенности микроструктуры и свойств многоэлементных нитридных покрытий на основе TiZrNbAlYCr." Письма в журнал технической физики 44, no. 3 (2018): 25. http://dx.doi.org/10.21883/pjtf.2018.03.45575.16826.

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AbstractMulticomponent nanostructured coatings based on (TiZrNbAlYCr)N with a hardness as high as 47 GPa were obtained by cathodic arc deposition. The effect of partial nitrogen pressure P _N (with constant bias potential U _ b =–200 V applied to the substrate) on the phase-composition variation, the size of crystallites, and their relation to the microstructure and hardness was investigated. An increase in the nitrogen pressure resulted in the formation of two phases with characteristic BCC (the lattice period is 0.342 nm) and FCC lattices with averaged nanocrystallite sizes of 15 and 2 nm. At a high pressure of 0.5 Pa, crystallites in the FCC phase with a lattice period of 0.437 nm grew in size to ~7 nm. The hardness of deposited coatings with larger (3.5 nm) FCC-phase crystallites and smaller (7 nm) BCC-phase crystallites was enhanced considerably.

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Tan, Xin, Yu Qing Li, Xue Jie Liu, and Yan Hui Xie. "Structural and Mechanical Properties of Ti1-XAlxN Studied by Ab Initio." Advanced Materials Research 383-390 (November 2011): 3331–37. http://dx.doi.org/10.4028/www.scientific.net/amr.383-390.3331.

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Ti1-xAlxN films have been shown to exhibit superior mechanical and thermal properties and are thus widely used for industrial applications. We have studied the structural and mechanical properties of fcc-TiN and fcc-Ti1-xAlxN solid solution (x=0.25 and x=0.5), using first principles calculations based on the density functional theory. These calculations provide the lattice parameter, total energy, cohesive energy, elastic constants, etc, of the TiN lattice and when Al atoms replace Ti atoms in the TiN lattice. With regard to the cohesive energy of TiN and fcc-Ti1-xAlxN, we can obtain that the fcc-Ti1-xAlxN is metastable. Via comparation and analysis, it’s shown that the lattice parameter, cohesive energy and elastic constants decrease with increasing the content of Al. However, ductile behavior is promoted by Al addition.

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Мачихина, Инна, Inna Machikhina, Владимир Холодовский, and Vladimir Kholodovskiy. "Thermo physical and ispuskateli properties of solid condensed matter in the model of van der vaal´s interactions." Bulletin of Bryansk state technical university 2014, no. 4 (December 5, 2014): 62–69. http://dx.doi.org/10.12737/23058.

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Explores the dynamics of monatomic cubic crystal lattice under the influence of the interatomic forces with van der Vaal´s nature. The calculated dispersion curves, phonon spectra, the temperature dependence of the energy, heat capacity, mean square displacements for crystals with BCC and FCC lattices. Calculations emissivity of the surface layer of metals, as well as the temperature dependences of the energy, the heat capacity of the thermal motion of the centers of charge of the outer electron shells of the atoms of metals with BCC and FCC lattices.

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Young, D. A., and H. J. Maris. "Lattice-dynamical calculation of the Kapitza resistance between fcc lattices." Physical Review B 40, no. 6 (August 15, 1989): 3685–93. http://dx.doi.org/10.1103/physrevb.40.3685.

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9

Zhao, Rui-Feng, Bo Ren, Guo-Peng Zhang, Zhong-Xia Liu, and Jian-Jian Zhang. "Phase Transition of As-Milled and Annealed CrCuFeMnNi High-Entropy Alloy Powder." Nano 13, no. 09 (September 2018): 1850100. http://dx.doi.org/10.1142/s179329201850100x.

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The CrCuFeMnNi high entropy alloy (HEA) powder was synthesized by mechanical alloying. The effects of milling time and subsequent annealing on the structure evolution, thermostability and magnetic property were investigated. After 50[Formula: see text]h of milling, the CrCuFeMnNi HEA powder consisted of a major FCC phase and a small amount of BCC phase. The crystallite size and strain lattice of 50[Formula: see text]h-ball-milled CrCuFeMnNi HEA powder were 12[Formula: see text]nm and 1.02%, respectively. The powder exhibited refined morphology and excellent chemical homogeneity. The supersaturated solid solution structure of the as-milled HEA powder transformed into FCC1, FCC2, a small amount of BCC and [Formula: see text] phase in annealed state. Most of the BCC phase decomposed into FCC (mainly FCC2 phase) and [Formula: see text] phases, and the dynamic phase transition was almost in equilibrium at 900[Formula: see text]C. The saturated magnetization and coercivity force of the 50[Formula: see text]h-ball-milled CrCuFeMnNi HEA powder were respectively 16.1[Formula: see text]emu/g and 56.2[Formula: see text]Oe.

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Gawron, T. R., and Marek Cieplak. "Site Percolation Thresholds of FCC Lattice." Acta Physica Polonica A 80, no. 3 (September 1991): 461–64. http://dx.doi.org/10.12693/aphyspola.80.461.

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Dissertations / Theses on the topic "FCC lattice"

1

Härer, Bastian [Verfasser], and A. S. [Akademischer Betreuer] Müller. "Lattice design and beam optics calculations for the new large-scale electron-positron collider FCC-ee / Bastian Härer ; Betreuer: A.-S. Müller." Karlsruhe : KIT-Bibliothek, 2017. http://d-nb.info/1136660801/34.

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Svenningsson, Leo. "Fourier transform of BCC andFCC lattices for MRI applications." Thesis, Uppsala universitet, Institutionen för informationsteknologi, 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-257148.

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The Cartesian Cubic lattice is known to be sub optimal when consideringband-limited signals but is still used as standard in three-dimensional medical magneticresonance imaging. The optimal sampling lattices are the body-centered cubic latticeand the face-centered cubic lattice. This report discusses the possible use of thesesampling lattices in MRI and presents verification of the non standard Fouriertransform method that is required for MR image creation for these sampling lattices.The results show that the Fourier transform is consistent with analytical models.

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Schold, Linnér Elisabeth. "Image processing on optimal volume sampling lattices : Thinking outside the box." Doctoral thesis, Uppsala universitet, Avdelningen för visuell information och interaktion, 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-265340.

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This thesis summarizes a series of studies of how image quality is affected by the choice of sampling pattern in 3D. Our comparison includes the Cartesian cubic (CC) lattice, the body-centered cubic (BCC) lattice, and the face-centered cubic (FCC) lattice. Our studies of the lattice Brillouin zones of lattices of equal density show that, while the CC lattice is suitable for functions with elongated spectra, the FCC lattice offers the least variation in resolution with respect to direction. The BCC lattice, however, offers the highest global cutoff frequency. The difference in behavior between the BCC and FCC lattices is negligible for a natural spectrum. We also present a study of pre-aliasing errors on anisotropic versions of the CC, BCC, and FCC sampling lattices, revealing that the optimal choice of sampling lattice is highly dependent on lattice orientation and anisotropy. We suggest a new reference function for studies of aliasing errors on alternative sampling lattices. This function has a spherical spectrum, and a frequency content proportional to the distance from the origin, facilitating studies of pre-aliasing in spatial domain. The accuracy of anti-aliased Euclidean distance transform is improved by application of more sofisticated methods for computing the sub-spel precision term. We find that both accuracy and precision are higher on the BCC and FCC lattices than on the CC lattice. We compare the performance of several intensity-weighted distance transforms on MRI data, and find that the derived segmentation result, with respect to relative error in segmented volume, depends neither on the sampling lattice, nor on the sampling density. Lastly, we present LatticeLibrary, a open source C++ library for processing of sampled data, supporting a number of common image processing methods for CC, BCC, and FCC lattices. We also introduce BccFccRaycaster, a tool for visualizing data sampled on CC, BCC, and FCC lattices. We believe that the work summarized in this thesis provide both the motivation and the tools for continuing research on application of the BCC and FCC lattices in image processing and analysis.

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Liu, Gang. "Nucleation and cross-slip of partial dislocations in FCC metals." Diss., [Riverside, Calif.] : University of California, Riverside, 2009. http://proquest.umi.com/pqdweb?index=0&did=1957327601&SrchMode=2&sid=4&Fmt=2&VInst=PROD&VType=PQD&RQT=309&VName=PQD&TS=1269015486&clientId=48051.

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Thesis (Ph. D.)--University of California, Riverside, 2009.
Includes abstract. Available via ProQuest Digital Dissertations. Title from first page of PDF file (viewed March 20, 2010). Includes bibliographical references. Also issued in print.

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Reppe, Heiko [Verfasser]. "Three Generalisations of Lattice Distributivity: An FCA Perspective / Heiko Reppe." Aachen : Shaker, 2011. http://d-nb.info/1074087828/34.

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BORGES, JOSE F. A. "Determinacao da energia de defeito de empilhamento em metais e ligas com estrutura cubica de face centrada por difracao de raios-X." reponame:Repositório Institucional do IPEN, 1985. http://repositorio.ipen.br:8080/xmlui/handle/123456789/9852.

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Dissertacao (Mestrado)
IPEN/D
Instituto de Pesquisas Energeticas e Nucleares - IPEN/CNEN-SP

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MARTINEZ, LUIS G. "Desenvolvimento e implantacao de uma tecnica de analise de perfis de difracao de raios x para a determinacao da energia de falha de empilhamento de metais e ligas de estrutura CFC." reponame:Repositório Institucional do IPEN, 1989. http://repositorio.ipen.br:8080/xmlui/handle/123456789/10245.

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Dissertacao (Mestrado)
IPEN/D
Instituto de Pesquisas Energeticas e Nucleares - IPEN/CNEN-SP

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SCIANI, VALDIR. "Estudo da difusao de helio implantado em ciclotron nos metais de estrutura de face centrada Au, Ag e Al." reponame:Repositório Institucional do IPEN, 1985. http://repositorio.ipen.br:8080/xmlui/handle/123456789/9847.

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Tese (Doutoramento)
IPEN/T
Instituto de Pesquisas Energeticas e Nucleares - IPEN/CNEN-SP

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9

Huang, Yang. "Analysis of NMR Spin-lattice Relaxation Dispersion on Complex Systems." Doctoral thesis, Umeå universitet, Kemiska institutionen, 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-110721.

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This thesis focus on the analysis of spin-lattice NMRD relaxation profilesmeasured in various complex systems such as proteins, zeolites and ionicliquids. Proton, deuterium and fluoride T1-NMRD relaxation profiles wereobtained from a fast-field cycling (FFC) instrument. It is found that alsopossible to obtain NMRD profiles from the molecular dynamics (MD)simulation trajectories. NMRD Profiles were analyzed by using differentrelaxation models, such as the Solomon-Bloembergen-Morgan (SBM) theoryand the Stochastic Liouville (SL) theory. Paper I described the hydration of protein PrxV obtained from a MDsimulation, and compared with the picture emerges from an analysis byusing a generally accepted relaxation model [appendix C]. The result showsthat the information from NMRD analysis is an averaged picture of watermolecules with similar relaxation times; and the MD simulations containsinformation of all types of interested water molecules with differentresidence times. In paper II NMRD profiles have been used to characterize the hydration ofthe oxygen-evolving complex in state S1 of photosystem II. NMRDexperiments were performed on both intact protein samples and Mndepletedsamples, and characteristic dispersion difference were foundbetween 0.03 MHz to 1 MHz; approximately. Both the SBM theory and theSL theory have been used to explain this dispersion difference, and it isfound that this is due to a paramagnetic enhancement of 1-2 water moleculesnearby ~10 Å from the spin center of the Mn4CaO5 cluster. The result showsthe reorientation of the molecular cluster is in μs time interval. Whencompare these two theories, the SL theory presented a better interpretationbecause parameters obtained from the SBM theory shows they didn’t fulfilthe presupposed perturbation criterion (the Kubo term). Paper III deals with the water dynamics in the restricted/confined spaces inthe zeolite samples (H-ZSM-5 and NH4-ZSM-5) and obtained by proton anddeuterium spin-lattice NMRD profiles. The results show that the spin-latticeNMRD can be used to characterize various zeolites. The temperature has aweak effect on the relaxation rate R1, but the change of different counter ionsmay change the hydration and the translational diffusion pores and givedifferent R1. Proton and fluoride NMRD profiles and MD simulations were both used tostudy the dynamics of BMIM[PF6] in paper IV. Results indicate the reorientation of the molecules are in the ns time regime, and the effectivecorrelation time obtained from 1H and 19F are the same. From the MDsimulation it is found the reorientation of [PF6]- ions is much faster (in ps)compare with BMIM+ ion which moves in the ns time range. With previous results, the FFC NMRD profiles are indeed very informativetools to study the molecular dynamics of complex systems. The MDsimulation can be used as a complementary method to obtain detailedinformation. By combine these two methods, it provide a more colorfulpicture in the study of protein hydration and liquid molecular dynamics.

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Michalski, Burkhard. "On the lattice of varieties of almost-idempotent semirings." Doctoral thesis, Technische Universitaet Bergakademie Freiberg Universitaetsbibliothek "Georgius Agricola", 2018. http://nbn-resolving.de/urn:nbn:de:bsz:105-qucosa-232529.

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Die Arbeit beschäftigt sich mit fast-idempotenten Halbringen, die eine Verallgemeinerung der idempotenten Halbringe darstellen. Es werden - ausgehend von Halbringen mit zwei Elementen - bis auf isomorphe Bilder sämtliche fast-idempotente Halbringe mit drei Elementen generiert, diejenigen Halbringe, die schon in durch zweielementige Halbringe erzeugten Varietäten liegen, aussortiert und die in den verbleibenden elf Halbringen gültigen Gleichungen charakterisiert. Der Verband L(IA3) der Varietäten generiert durch fast-idempotente Halbringe mit maximal drei Elementen wird mit Hilfe eines Kontexts mit 21 Halbringen als Attribute und 28 trennenden Gleichungen als Objekte vollständig bestimmt und besteht aus 19.901 Varietäten. Im Anschluss richtet sich der Fokus der Arbeit auf den Verband L(IA) der fast-idempotenten Halbringe. In diesem werden insbesondere die Varietät V = [xy = yx, xy = xy+x] und deren Untervarietäten V_k = [x^k = x^(k+1)], k >= 2; untersucht. Für all diese Varietäten wird jeweils eine Konstruktionsmethode für eine abzählbare Kette an Untervarietäten der gegebenen Varietät eingeführt und somit schließlich gezeigt, dass der Verband L(IA) aus mindestens abzählbar unendlich vielen Varietäten besteht.

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Books on the topic "FCC lattice"

1

1936-, Ferrante John, and United States. National Aeronautics and Space Administration., eds. Lattice parameters of fcc binary alloys using a new semiempirical method. [Washington, DC]: National Aeronautics and Space Administration, 1992.

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1936-, Ferrante John, and United States. National Aeronautics and Space Administration., eds. Lattice parameters of fcc binary alloys using a new semiempirical method. [Washington, DC]: National Aeronautics and Space Administration, 1992.

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Book chapters on the topic "FCC lattice"

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Nazmul, Rumana, and Madhu Chetty. "Sib-Based Survival Selection Technique for Protein Structure Prediction in 3D-FCC Lattice Model." In Neural Information Processing, 470–78. Cham: Springer International Publishing, 2014. http://dx.doi.org/10.1007/978-3-319-12640-1_57.

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Panin, Viktor E., Valery E. Egorushkin, and Natalya S. Surikova. "Influence of Lattice Curvature and Nanoscale Mesoscopic Structural States on the Wear Resistance and Fatigue Life of Austenitic Steel." In Springer Tracts in Mechanical Engineering, 225–43. Cham: Springer International Publishing, 2020. http://dx.doi.org/10.1007/978-3-030-60124-9_11.

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AbstractThe gauge dynamic theory of defects in a heterogeneous medium predicts the nonlinearity of plastic flow at low lattice curvatureand structural turbulence with the formation of individual dynamic rotations at high curvature of the deformed medium. The present work is devoted to the experimental verification of the theoretical predictions. Experimentally studied are the influence of high-temperature radial shear rolling and subsequent cold rolling on the internal structure of metastable Fe–Cr–Mn austenitic stainless steel, formation of nonequilibrium ε- and α′-martensite phases, appearance of dynamic rotations on fracture surfaces, fatigue life in alternating bending, and wear resistance of the material. Scratch testing reveals a strong increase in the damping effect in the formed hierarchical mesosubstructure. The latter is responsible for a nanocrystalline grain structure in the material, hcp ε martensite and bcc α′ martensite in grains, a vortical filamentary substructure on the fracture surface as well as for improved high-cycle fatigue and wear resistance of the material. This is related to a high concentration of nanoscale mesoscopic structural states, which arise in lattice curvature zones during high-temperature radial shear rolling combined with smooth-roll cold rolling. These effects are explained by the self-consistent mechanical behavior of hcp ε-martensite laths in fcc austenite grains and bcc α′-martensite laths that form during cold rolling of the steel subjected to high-temperature radial shear rolling.

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Hoque, Md Tamjidul, Madhu Chetty, and Laurence S. Dooley. "A Hybrid Genetic Algorithm for 2D FCC Hydrophobic-Hydrophilic Lattice Model to Predict Protein Folding." In Lecture Notes in Computer Science, 867–76. Berlin, Heidelberg: Springer Berlin Heidelberg, 2006. http://dx.doi.org/10.1007/11941439_91.

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Gopejenko, A., Yu F. Zhukovskii, P. V. Vladimirov, E. A. Kotomin, and A. Möslang. "Interaction Between Oxygen and Yttrium Impurity Atoms as well as Vacancies in fcc Iron Lattice: Ab Initio Modeling." In NATO Science for Peace and Security Series B: Physics and Biophysics, 149–59. Dordrecht: Springer Netherlands, 2012. http://dx.doi.org/10.1007/978-94-007-4119-5_14.

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Backofen, Rolf. "An Upper Bound for Number of Contacts in the HP-Model on the Face-Centered-Cubic Lattice (FCC)." In Combinatorial Pattern Matching, 277–92. Berlin, Heidelberg: Springer Berlin Heidelberg, 2000. http://dx.doi.org/10.1007/3-540-45123-4_24.

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Tilley, Thomas. "Tool Support for FCA." In Concept Lattices, 104–11. Berlin, Heidelberg: Springer Berlin Heidelberg, 2004. http://dx.doi.org/10.1007/978-3-540-24651-0_11.

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Kalfoglou, Yannis, Srinandan Dasmahapatra, and Yun-Heh Chen-Burger. "FCA in Knowledge Technologies: Experiences and Opportunities." In Concept Lattices, 252–60. Berlin, Heidelberg: Springer Berlin Heidelberg, 2004. http://dx.doi.org/10.1007/978-3-540-24651-0_23.

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Fu, Huaiyu, Huaiguo Fu, Patrik Njiwoua, and Engelbert Mephu Nguifo. "A Comparative Study of FCA-Based Supervised Classification Algorithms." In Concept Lattices, 313–20. Berlin, Heidelberg: Springer Berlin Heidelberg, 2004. http://dx.doi.org/10.1007/978-3-540-24651-0_26.

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Behrisch, Mike, Alain Chavarri Villarello, and Edith Vargas-García. "Representing Partition Lattices Through FCA." In Formal Concept Analysis, 3–19. Cham: Springer International Publishing, 2021. http://dx.doi.org/10.1007/978-3-030-77867-5_1.

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Priss, Uta. "Set Visualisations with Euler and Hasse Diagrams." In Lecture Notes in Computer Science, 72–83. Cham: Springer International Publishing, 2021. http://dx.doi.org/10.1007/978-3-030-72308-8_5.

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AbstractThis paper discusses set visualisations with concept lattices in the sense of Formal Concept Analysis (FCA) in contrast to visualisations with Euler diagrams. Both types of visualisations have advantages and disadvantages. Because of the connection between both fields and the body of knowledge that exists in both fields it is of interest to investigate whether results from either field can contribute to the other.

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Conference papers on the topic "FCC lattice"

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Zhao, Ruijie, Yunfei Chen, Kedong Bi, Meihui Lin, and Zan Wang. "A Modified Thermal Boundary Resistance Model for FCC Structures." In ASME 2009 Second International Conference on Micro/Nanoscale Heat and Mass Transfer. ASMEDC, 2009. http://dx.doi.org/10.1115/mnhmt2009-18175.

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A modified lattice-dynamical model is proposed to calculate the thermal boundary resistance at the interface between two fcc lattices. The nonequilibrium molecular dynamics (MD) simulation is employed to verify the theoretical calculations. In our physical model, solid crystal argon is set at the left side and the right side structure properties are tunable by setting the atomic mass and the interactive energy strength among atoms with different values. In the case of mass mismatch, the predictions of the lattice-dynamical (LD) model agree well at low temperature while the calculations of the diffuse mismatch model (DMM) based on the detailed phonon dispersion agree well at high temperature with the MD simulations. The modified LD model, considering a partially specular and partially diffuse phonon scattering, can explain the simulations reasonably in the whole temperature rage. The good agreement between the theoretical calculations and the simulations may be attributed to that phonon scattering mechanisms are dominated by elastic scattering at the perfect interfaces. In the case of interactive energy strength mismatch, the simulations are under the predictions of both the theoretical models, which may be attributed to the fact that this mismatch can bring about an outstanding contribution to opening up an inelastic channel for heat transfer at the interfaces.

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Hoque, Md Tamjidul, Madhu Chetty, and Abdul Sattar. "Protein folding prediction in 3D FCC HP lattice model using genetic algorithm." In 2007 IEEE Congress on Evolutionary Computation. IEEE, 2007. http://dx.doi.org/10.1109/cec.2007.4425011.

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Amiri, Farshid, Seyed Hanif Mahboobi, Hossein Nejat Pishkenari, and Ali Meghdari. "Modal Analysis of Metallic Nanocantilevers With FCC Lattice Using Atomic Approximation Method." In ASME 2006 International Mechanical Engineering Congress and Exposition. ASMEDC, 2006. http://dx.doi.org/10.1115/imece2006-14354.

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In this research, we will use an accelerator for MD simulations, called Atomic Approximation Method, which leads to more efficient simulations without harming the physical properties in simulations. The main idea of this method is to define a virtual material with lower number of atoms, which has the same physical properties as the original material. To demonstrate the validity of the proposed technique the modal analysis results are compared with the ones of the conventional molecular dynamics method. It is shown that this method accelerates conventional MD simulations significantly.

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Nikonov, A. Yu, and A. M. Zharmukhambetova. "Investigation of acoustic emission produced by individual structural defects in FCC lattice." In PROCEEDINGS OF THE ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES. Author(s), 2018. http://dx.doi.org/10.1063/1.5083458.

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Jyh-Jong Tsay and Shih-Chieh Su. "Ab initio protein structure prediction based on memetic algorithm and 3D FCC lattice model." In 2011 IEEE International Conference on Bioinformatics and Biomedicine Workshops (BIBMW). IEEE, 2011. http://dx.doi.org/10.1109/bibmw.2011.6112392.

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Park, Young Ho, and Iyad Hijazi. "Efficient Analytical Interatomic Potential for Metal." In ASME 2008 Pressure Vessels and Piping Conference. ASMEDC, 2008. http://dx.doi.org/10.1115/pvp2008-61787.

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A simple empirical embedded-atom potential that includes a long range force is developed for fcc metals. The potential parameters of this model are determined by fitting lattice constant, three elastic constants, cohesive energy, and vacancy formation energy using an optimization technique. Parameters for Cu, Ag, Au, Al, Ni, Pd, Pt have been obtained. The obtained parameters are used to calculate bulk modulus, divacancy formation energy, and melting point. The predicted values are in good agreement with experimental results. We also find that the predicted total energy as a function of lattice parameter is in good agreement with the equation of state of Rose et al.

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Kolupaeva, Svetlana, Alexander Petelin, Olesya Vorobyeva, and Anna Shmidt. "Effect of dislocation density, lattice and impurity friction on expansion dynamics of dislocation loop in FCC metals." In THE 6TH INTERNATIONAL CONFERENCE ON THEORETICAL AND APPLIED PHYSICS (THE 6th ICTAP). Author(s), 2017. http://dx.doi.org/10.1063/1.4973039.

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Takai, Kenichi, and Megumi Kitamura. "Hydrogen Dragging by Moving Dislocation and Enhanced Lattice Defect Formation in 316L and 304 Stainless Steels." In ASME 2013 Pressure Vessels and Piping Conference. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/pvp2013-97231.

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Little is known about an enhanced lattice defect formation due to an interaction between hydrogen and dislocation in face-centered cubic (fcc) metals such as stainless steels. In the present study, hydrogen spectra evolved from Type 316L and 304 stainless steels during elastic and plastic deformation were detected using a quadrupole mass spectrometer. The amount of lattice defect enhanced by hydrogen and strain was measured using thermal desorption analysis. For 316L stainless steel, hydrogen desorption increased rapidly when plastic deformation began, since the dislocation dragged hydrogen to the surface of the specimen. In contrast, hydrogen desorption increased with applying strain for 304 stainless steel, because of phase transformation from austenite into martensite with larger hydrogen diffusivity. And the amount of desorbed hydrogen increased with decreasing strain rate. These results indicate that dislocation can drag and transport large amounts of hydrogen when the dislocation velocity approaches the hydrogen diffusion rate. The amount of lattice defects in stainless steels was enhanced by hydrogen and applied strain. The most probable reason for the increase in the amount of lattice defects can be ascribed to the increase in the amount of vacancy clusters. These findings lead to the conclusion that the interaction between dislocation and hydrogen enhances the formation of vacancy clusters, as a result, causes hydrogen embrittlement.

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Ebihara, Ken-ichi, Masatake Yamaguchi, Yutaka Nishiyama, Kunio Onizawa, and Hiroshi Matsuzawa. "Numerical Simulation of Irradiation-Induced Grain-Boundary Phosphorous Segregation in Reactor Pressure Vessel Steels Using Rate Theory Model With First-Principles Calculations." In ASME 2009 Pressure Vessels and Piping Conference. ASMEDC, 2009. http://dx.doi.org/10.1115/pvp2009-77624.

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The experimental results on neutron-irradiated reactor pressure vessel (RPV) steels have revealed grain boundary segregation of phosphorous (P) due to neutron irradiation, which may lead to intergranular fracture. Because of the lack of experimental database, however, the dependence of the segregation on variables such as dose, dose-rate, and temperature is not clear. Here, we incorporate the parameters determined by first-principles calculations into the rate theory model which was developed for bcc lattice on the basis of the fcc lattice model proposed by Murphy and Perks [1], and apply it to the simulation of irradiation-induced P segregation in bcc iron. We evaluate the grain boundary P coverage and discuss its dependence on dose-rate and irradiation temperature by comparing our results with previously reported results and experimental data. As results, we find that dose-rate does not affect the grain boundary P coverage within the range of our simulation condition and that the dependence on irradiation temperature differs remarkably from the previous results.

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Mastromatteo, F., F. Niccolai, M. Giannozzi, and U. Bardi. "The Coarsening Kinetic of γ′ Particles in Nickel-Based Superalloys During Aging at High Temperatures." In ASME Turbo Expo 2004: Power for Land, Sea, and Air. ASMEDC, 2004. http://dx.doi.org/10.1115/gt2004-54214.

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Nickel-based superalloys are widely used in applications requiring strength at high temperature, and in particular in manufacturing of several important components of both aeronautics and land based gas turbines. The main property of these materials is due to their particular microstructure consisting of a fcc lattice nickel matrix (γ phase), strengthened by precipitation of a second phase Ni3(Ti,Al) (γ′ phase), having fcc lattice. During aging at high temperatures, γ′ precipitates increase their size, following a kinetic law described by the classical LSW theory. In this work the growth kinetic of γ′ precipitates for the superalloy GTD 111 has been investigated by SEM. Samples of the alloy have been aged in the typical range of service temperatures for times up to 8000 hours. For each sample a large number of images has been acquired and the size and distribution of γ′ particles have been evaluated. Plotting the average size values, corresponding to the different times and temperatures analyzed, it was possible to obtain the growth kinetic of these particles, finding that the above mentioned theory gives a good description of the observed behaviour. The data obtained for GTD 111 have been also compared with other data referring to INCONEL 738, obtained from samples aged in the same conditions and analyzed in the same way. GTD 111, when compared to IN738, resulted to have a much slower growth kinetic, resulting in a much higher creep resistance. From the collected data it was possible to calculate also the activation energy for the diffusion process for both alloys, finding out values in agreement with those obtained by other authors and very close to the activation energies of Ti and Al in Ni matrix.

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