Molecular Statics Calculations of the Phase Stability for Binary Alloys Based on the Long-Range Empirical Interatomic Potential

2011 ◽  
Vol 80 (3) ◽  
pp. 034602 ◽  
Author(s):  
Xiaodong Dai ◽  
Lifeng Zhao ◽  
Chunsheng Chen ◽  
Jiahao Li
Keyword(s):  
Long Range ◽  
Phase Stability ◽  
Interatomic Potential ◽  
Binary Alloys ◽  
Molecular Statics

Interatomic potential suitable for the modeling of penta-graphene: Molecular statics/molecular dynamics studies

Carbon ◽  
2018 ◽  
Vol 126 ◽  
pp. 165-175 ◽  
Author(s):  
Szymon Winczewski ◽  
Mohamad Yousef Shaheen ◽  
Jarosław Rybicki
Keyword(s):  
Molecular Dynamics ◽  
Interatomic Potential ◽  
Molecular Statics

Phase stability in binary alloys

1971 ◽  
Vol 1 (2) ◽  
pp. 113-124 ◽  
Author(s):  
D Stroud ◽  
N W Ashcroft
Keyword(s):  
Phase Stability ◽  
Binary Alloys

Kinetics of short- and long-range B2 ordering in the pair approximation

1990 ◽  
Vol 5 (7) ◽  
pp. 1419-1430 ◽  
Author(s):  
B. Fultz
Keyword(s):  
Long Range ◽  
Activation Barrier ◽  
Binary Alloys ◽  
Interatomic Interaction ◽  
Pair Approximation ◽  
Rate Equations ◽  
Barrier Heights ◽  
Numerical Integrations ◽  
Kinetics Of ◽  
Overall Kinetics

The kinetic master equation is developed in the pair approximation to study disorder ⇉ B2 order transformations in bee binary alloys. Coupled sets of rate equations for the pair variables are obtained for atom movements by either the direct interchange mechanism or the vacancy mechanism. Numerical integrations provide the nonequilibrium relaxations of short- and long-range order (SRO and LRO) and the vacancy balances between the two sublattices. For binary alloys, disorder ⇉ order transformations were studied for all combinations of interatomic interaction strengths, activation barrier heights, and alloy stoichiometry variations. After a transient vacancy relaxation, all cases began with a quick relaxation of SRO, followed later and independently by the growth of LRO and additional SRO. There were some variations in kinetic path through SRO and LRO, moderate variations in overall kinetics, and large variations in vacancy balance. Some nonphysical aspects of kinetics in the pair approximation are discussed.

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