Atomistic simulation of point defects in L12-type Au3Cu ordered alloy

2007 ◽  
Vol 436 (1-2) ◽  
pp. 23-29 ◽  
Author(s):  
Xiang-Lei Song ◽  
Jian-Min Zhang ◽  
Ke-Wei Xu
Keyword(s):  
Point Defects ◽  
Atomistic Simulation

Multiscale Modeling of Uranium Mononitride: Point Defects Diffusion, Self-Diffusion, Phase Composition

2017 ◽  
Vol 375 ◽  
pp. 101-113 ◽  
Author(s):  
Sergey Starikov ◽  
Alexey Kuksin ◽  
Daria Smirnova ◽  
Alexey Dolgodvorov ◽  
Vladimir Ozrin
Keyword(s):  
Nuclear Fuel ◽  
Point Defects ◽  
Atomistic Simulation ◽  
Nitrogen Pressure ◽  
Computational Approach ◽  
Self Diffusion ◽  
Partial Nitrogen Pressure ◽  
Diffusion Phase ◽  
Fuel Behavior ◽  
Uranium Mononitride

Multiscale computational approach is used to evaluate microscopic parameters for description of nitride nuclear fuel. The results of atomistic simulation and thermodynamic modeling allow to estimate diffusivity and concentrations of point defects at various stoichiometric ratios of UN1+x. The diffusivities of Xe atom were calculated in various equilibrium states. In addition, we obtained the dependence of partial nitrogen pressure on x and temperature. The results of atomistic simulation were used for modeling of nuclear fuel behavior with use of mechanistic fuel codes.

Atomistic simulation of point defects in silicon at high temperature

1996 ◽  
Vol 68 (21) ◽  
pp. 3028-3030 ◽  
Author(s):  
Talid Sinno ◽  
Z. Kurt Jiang ◽  
Robert A. Brown
Keyword(s):  
High Temperature ◽  
Point Defects ◽  
Atomistic Simulation

Atomistic simulation of the point defects in B2-type MoTa alloy

2009 ◽  
Vol 404 (16) ◽  
pp. 2178-2183 ◽  
Author(s):  
Jian-Min Zhang ◽  
Fang Wang ◽  
Ke-Wei Xu ◽  
Vincent Ji
Keyword(s):  
Point Defects ◽  
Atomistic Simulation

Grain-boundary source/sink behavior for point defects: An atomistic simulation study

2009 ◽  
Vol 100 (4) ◽  
pp. 550-555 ◽  
Author(s):  
Paul C. Millett ◽  
Dilpuneet S. Aidhy ◽  
Tapan Desai ◽  
Simon R. Phillpot ◽  
Dieter Wolf
Keyword(s):  
Grain Boundary ◽  
Point Defects ◽  
Simulation Study ◽  
Atomistic Simulation ◽  
Boundary Source ◽  
Source Sink

Atomistic simulation of point defects in L10-type CuAu ordered alloy

2010 ◽  
Vol 248 (4) ◽  
pp. 897-903 ◽  
Author(s):  
Zhong-Liang Lin ◽  
Yan Zhang ◽  
Jian-Min Zhang ◽  
Ke-Wei Xu
Keyword(s):  
Point Defects ◽  
Atomistic Simulation

scholarly journals Atomistic Simulation of the Interaction Between Point Defects and Twin Boundary

2018 ◽  
Vol 255 (9) ◽  
pp. 1800228 ◽  
Author(s):  
Liang Zhang ◽  
Yasushi Shibuta ◽  
Cheng Lu ◽  
Xiaoxu Huang
Keyword(s):  
Twin Boundary ◽  
Point Defects ◽  
Atomistic Simulation

Atomistic simulation of point defects at low-index surfaces of noble metals

2006 ◽  
Vol 600 (6) ◽  
pp. 1277-1282 ◽  
Author(s):  
Jian-Min Zhang ◽  
Xiang-Lei Song ◽  
Xiao-Jun Zhang ◽  
Ke-Wei Xu ◽  
Vincent Ji
Keyword(s):  
Point Defects ◽  
Atomistic Simulation ◽  
Noble Metals

Atomistic simulation of point defects and diffusion in B2 NiAl

1997 ◽  
Vol 75 (1) ◽  
pp. 187-199 ◽  
Author(s):  
Yuri Mishin ◽  
Diana Farkas
Keyword(s):  
Point Defects ◽  
Atomistic Simulation ◽  
And Diffusion
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