Molecular Dynamics Investigation of the ∑5 Energy Cusp in [001] Twist Boundaries in Cu3Au at T=0 K

1996 ◽  
Vol 207-209 ◽  
pp. 833-836 ◽  
Author(s):  
I.P. Antoniades ◽  
A.J. Patrinos ◽  
G.L. Bleris
Keyword(s):  
Molecular Dynamics ◽  
Twist Boundaries

Theoretical Investigation of Twist Boundaries in Germanium

1986 ◽  
Vol 77 ◽  
Author(s):  
M. C. Payne ◽  
P. D. Bristowe ◽  
J. D. Joannopoulos
Keyword(s):  
Molecular Dynamics ◽  
Simulated Annealing ◽  
Grain Boundary ◽  
Low Energy ◽  
Energy Structure ◽  
Microscopic Structure ◽  
Twist Boundary ◽  
Small Contraction ◽  
Annealing Method ◽  
Twist Boundaries

ABSTRACTResults of the first completely ab-initio investigation of the microscopic structure of a grain boundary in a semiconductor are presented. Using the molecular dynamics simulated annealing method for performing total energy calculations within the LDA and pseudopotential approximations, the σ=5(001) twist boundary in germanium is studied. A low energy structure is identified which exhibits a rigid body translation and a small contraction at the boundary.

Molecular Dynamics Investigation of Interaction of Hydrogen Impurity with Twist Boundaries in Ni and Pd

2017 ◽  
Vol 60 (2) ◽  
pp. 201-205
Author(s):  
G. M. Poletaev ◽  
E. S. Medvedeva ◽  
I. V. Zorya ◽  
D. V. Novoselova ◽  
M. D. Starostenkov
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Impurity ◽  
Twist Boundaries

MOLECULAR DYNAMICS STUDY OF THE STRUCTURE AND PROPERTIES OF TWIST BOUNDARIES

1988 ◽  
Vol 49 (C5) ◽  
pp. C5-139-C5-150 ◽  
Author(s):  
C. COUNTERMAN ◽  
L.-Q. CHEN ◽  
G. KALONJI
Keyword(s):  
Molecular Dynamics ◽  
Structure And Properties ◽  
Twist Boundaries

Role of point defects in self-diffusion along low-angle twist boundaries in fcc metals: A molecular dynamics study

2018 ◽  
Vol 03 (01n02) ◽  
pp. 1850001 ◽  
Author(s):  
G. M. Poletaev ◽  
I. V. Zorya ◽  
M. D. Starostenkov
Keyword(s):  
Molecular Dynamics ◽  
Grain Boundary ◽  
Point Defects ◽  
Binding Energies ◽  
Fcc Metals ◽  
Self Diffusion ◽  
Thermodynamic Equilibrium Condition ◽  
Dynamics Method ◽  
Twist Boundaries

The interaction of point defects with low-angle (100), (110) and (111) twist boundaries in fcc metals Ni, Cu, Al and role of the point defects in self-diffusion along considered boundaries were studied by the molecular dynamics method. The binding energies of point defects with low-angle twist boundaries were calculated. It was found that the point defects are mainly fixed in the nodes of grain-boundary screw dislocations network. It was shown that the introduced vacancies play an important role in diffusion along twist grain boundaries. The contribution of introduced interstitial atoms to grain-boundary diffusion under thermodynamic equilibrium condition is less by several orders of magnitude in comparison with the contribution of vacancies.

scholarly journals Thermal resistance of twist boundaries in silicon nanowires by nonequilibrium molecular dynamics

AIP Advances ◽  
2017 ◽  
Vol 7 (4) ◽  
pp. 045105 ◽  
Author(s):  
Jan K. Bohrer ◽  
Kevin Schröer ◽  
Lothar Brendel ◽  
Dietrich E. Wolf
Keyword(s):  
Molecular Dynamics ◽  
Thermal Resistance ◽  
Silicon Nanowires ◽  
Nonequilibrium Molecular Dynamics ◽  
Twist Boundaries

Monte Carlo and molecular-dynamics investigation of [001] twist boundaries inCu3Au atT=0 K

1995 ◽  
Vol 52 (13) ◽  
pp. 9291-9299 ◽  
Author(s):  
A. J. Patrinos ◽  
I. P. Antoniades ◽  
G. L. Bleris
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Twist Boundaries
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