Calibration of Nanocrystal Grain Boundary Model Based on Polycrystal Plasticity Using Molecular Dynamics Simulations

Model Based ◽

Polycrystal Plasticity ◽

Boundary Model ◽

Relation between grain growth and grain-boundary diffusion in a pure material by molecular dynamics simulations

Acta Materialia ◽

10.1016/j.actamat.2006.05.004 ◽

2006 ◽

Vol 54 (15) ◽

pp. 4053-4061 ◽

Cited By ~ 22

Author(s):

V YAMAKOV ◽

D MOLDOVAN ◽

K RASTOGI ◽

D WOLF

Keyword(s):

Molecular Dynamics ◽

Grain Boundary ◽

Grain Growth ◽

Boundary Diffusion ◽

Grain Boundary Diffusion ◽

Pure Material ◽

Linear Alignments of Dislocation Loops Near a H 2+ Irradiated Tungsten Grain Boundary: In-Situ TEM Studies and Molecular Dynamics Simulations

SSRN Electronic Journal ◽

10.2139/ssrn.3996174 ◽

2021 ◽

Author(s):

Xinyi Liu ◽

Jiechao Cui ◽

Yipeng Li ◽

Guang Ran ◽

Yifan Ding ◽

...

Keyword(s):

Molecular Dynamics ◽

Grain Boundary ◽

In Situ Tem ◽

Dislocation Loops ◽

Transitional grain boundary structures and the influence on thermal, mechanical and energy properties from molecular dynamics simulations

Acta Materialia ◽

10.1016/j.actamat.2016.01.054 ◽

2016 ◽

Vol 108 ◽

pp. 355-366 ◽

Cited By ~ 7

Author(s):

N.J. Burbery ◽

R. Das ◽

W.G. Ferguson

Keyword(s):

Molecular Dynamics ◽

Grain Boundary ◽

First-order grain boundary transformations in Au-doped Si: Hybrid Monte Carlo and molecular dynamics simulations verified by first-principles calculations

Scripta Materialia ◽

10.1016/j.scriptamat.2018.08.017 ◽

2019 ◽

Vol 158 ◽

pp. 11-15 ◽

Cited By ~ 7

Author(s):

Chongze Hu ◽

Jian Luo

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Grain Boundary ◽

First Principles ◽

First Principles Calculations ◽

Hybrid Monte Carlo ◽

First Order ◽

Pharmacophore model-based virtual screening, docking, biological evaluation and molecular dynamics simulations for inhibitors discovery against α-tryptophan synthase from Mycobacterium tuberculosis

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2020.1715259 ◽

2020 ◽

pp. 1-11 ◽

Cited By ~ 3

Author(s):

Sadia Naz ◽

Umar Farooq ◽

Sara Khan ◽

Rizwana Sarwar ◽

Yahia Nasser Mabkhot ◽

...

Keyword(s):

Molecular Dynamics ◽

Mycobacterium Tuberculosis ◽

Virtual Screening ◽

Pharmacophore Model ◽

Biological Evaluation ◽

Tryptophan Synthase ◽

Model Based ◽

Erratum: “A pure H2O isolated line-shape model based on classical molecular dynamics simulations of velocity changes and semi-classical calculations of speed-dependent collisional parameters” [J. Chem. Phys. 136, 154310 (2012)]

The Journal of Chemical Physics ◽

10.1063/1.4719804 ◽

2012 ◽

Vol 136 (18) ◽

pp. 189901 ◽

Cited By ~ 3

Author(s):

N. H. Ngo ◽

H. Tran ◽

R. R. Gamache

Keyword(s):

Molecular Dynamics ◽

Line Shape ◽

Chem Phys ◽

Shape Model ◽

Model Based ◽

Classical Molecular Dynamics ◽

Velocity Changes ◽

Grain Boundary Motion under Dynamic Loading: Mechanism and Large-Scale Molecular Dynamics Simulations

Materials Research Letters ◽

10.1080/21663831.2013.830993 ◽

2013 ◽

Vol 1 (4) ◽

pp. 220-227 ◽

Cited By ~ 9

Author(s):

Christian Brandl ◽

Timothy C. Germann ◽

Alejandro G. Perez-Bergquist ◽

Ellen K. Cerreta

Keyword(s):

Molecular Dynamics ◽

Grain Boundary ◽

Dynamic Loading ◽

Large Scale ◽

Boundary Motion ◽

Dynamics Simulations ◽

Grain Boundary Motion

Developing realistic grain boundary networks for use in molecular dynamics simulations

Acta Materialia ◽

10.1016/j.actamat.2005.06.032 ◽

2005 ◽

Vol 53 (18) ◽

pp. 4847-4856 ◽

Cited By ~ 40

Author(s):

A.G. Frøseth ◽

H. Van Swygenhoven ◽

P.M. Derlet

Keyword(s):

Molecular Dynamics ◽

Grain Boundary ◽

An isolated line-shape model based on the Keilson–Storer function for velocity changes. II. Molecular dynamics simulations and the Q(1) lines for pure H2

The Journal of Chemical Physics ◽

10.1063/1.3247898 ◽

2009 ◽

Vol 131 (15) ◽

pp. 154303 ◽

Cited By ~ 37

Author(s):

H. Tran ◽

J.-M. Hartmann ◽

F. Chaussard ◽

M. Gupta

Keyword(s):

Molecular Dynamics ◽

Line Shape ◽

Shape Model ◽

Model Based ◽

Velocity Changes ◽

264 Influence of the grain boundary character distribution on mechanical properties of nanocrystalline metals by molecular dynamics simulations

The Proceedings of The Computational Mechanics Conference ◽

10.1299/jsmecmd.2006.19.613 ◽

2006 ◽

Vol 2006.19 (0) ◽

pp. 613-614

Author(s):

Tomotsugu SHIMOKAWA ◽

Wataru KATAYAMA ◽

Toshiyasu KINARI ◽

Sukenori SHINTAKU

Keyword(s):

Mechanical Properties ◽

Molecular Dynamics ◽

Grain Boundary ◽

Grain Boundary Character Distribution ◽

Boundary Character ◽

Grain Boundary Character ◽

Character Distribution ◽

Boundary Character Distribution ◽