Crystal growth of the intermetallic alloy, Ni50Al50, is investigated by molecular dynamics simulations with two different interatomic potentials. The calculated growth rate can be captured by the Wilson–Frenkel or Broughton–Gilmer–Jackson model at small undercoolings but deviates from the theory at deep undercoolings. Failure of the theory is found to be correlated with the dynamic processes that emerged at the interface, but not apparently with the static interface structure. The chemical segregation of Ni and Al atoms occurs before the geometrical ordering upon crystallization at small undercoolings. In contrast, the geometrical ordering precedes the chemical one at deep undercoolings. These two ordering processes show a collapsed time evolution at the crossover temperature consistent with the onset of the theoretical deviation. We rationalize the delayed chemical segregation behavior by the collective atomic motion, which is characterized by the super-Arrhenius transition of the temperature-dependent diffusivity and structural relaxation time at the crossover point.
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21 May 2021
Research Article|
May 17 2021
Crystal growth in deeply undercooled Ni50Al50: Signature of the ordering sequence at the interface Available to Purchase
Qianjin Yang
;
Qianjin Yang
School of Materials Science and Engineering, Central South University
, 932 South Lushan Rd., 410083 Changsha, China
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Huashan Liu;
Huashan Liu
a)
School of Materials Science and Engineering, Central South University
, 932 South Lushan Rd., 410083 Changsha, China
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Hailong Peng
Hailong Peng
b)
School of Materials Science and Engineering, Central South University
, 932 South Lushan Rd., 410083 Changsha, China
b)Author to whom correspondence should be addressed: [email protected]
Search for other works by this author on:
Qianjin Yang
School of Materials Science and Engineering, Central South University
, 932 South Lushan Rd., 410083 Changsha, China
Huashan Liu
a)
School of Materials Science and Engineering, Central South University
, 932 South Lushan Rd., 410083 Changsha, China
Hailong Peng
b)
School of Materials Science and Engineering, Central South University
, 932 South Lushan Rd., 410083 Changsha, China
a)
Electronic mail: [email protected]
b)Author to whom correspondence should be addressed: [email protected]
J. Chem. Phys. 154, 194503 (2021)
Article history
Received:
March 04 2021
Accepted:
May 01 2021
Citation
Qianjin Yang, Huashan Liu, Hailong Peng; Crystal growth in deeply undercooled Ni50Al50: Signature of the ordering sequence at the interface. J. Chem. Phys. 21 May 2021; 154 (19): 194503. https://doi.org/10.1063/5.0049373
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