Atomistic simulation of ideal shear strength, point defects, and screw dislocations in bcc transition metals: Mo as a prototype

1996 ◽  
Vol 54 (10) ◽  
pp. 6941-6951 ◽  
Author(s):  
Wei Xu ◽  
John A. Moriarty
Keyword(s):  
Shear Strength ◽  
Transition Metals ◽  
Point Defects ◽  
Atomistic Simulation ◽  
Screw Dislocations

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.

Quantum-based atomistic simulation of materials properties in transition metals

2002 ◽  
Vol 14 (11) ◽  
pp. 2825-2857 ◽  
Author(s):  
John A Moriarty ◽  
James F Belak ◽  
Robert E Rudd ◽  
Per Söderlind ◽  
Frederick H Streitz ◽  
...  
Keyword(s):  
Transition Metals ◽  
Atomistic Simulation ◽  
Materials Properties

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 ½ Screw Dislocations in BCC Tungsten

2008 ◽  
Vol 59 ◽  
pp. 247-252 ◽  
Author(s):  
Jan Fikar ◽  
Robin Schäublin ◽  
Carolina Björkas
Keyword(s):  
Screw Dislocation ◽  
Atomistic Simulation ◽  
Bond Order ◽  
Analytical Approach ◽  
Atomistic Simulations ◽  
Screw Dislocations ◽  
Atom Model ◽  
Embedded Atom ◽  
Bond Order Potential

Atomistic simulations are used to describe the ½<111> screw dislocation in tungsten. Two different embedded atom model (EAM) potentials and one bond-order potential (BOP) are compared. A new analytical approach for constructing asymmetrical screw dislocations is presented.

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
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