Properties of mono-vacancy in L12-type Ni3Al ordered alloy |
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Authors: | Jian-Min Zhang Hua-Zhi Yu Ke-Wei Xu Vincent Ji |
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Institution: | 1. College of Physics and Information Technology, Shaanxi Normal University, Xi’an 710062, Shaanxi, PR China;2. State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an 710049, Shaanxi, PR China;3. ICMMO/LEMHE UMR CNRS 8182, Université Paris-Sud 11, 91405 Orsay Cedex, France |
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Abstract: | The relaxed structures and the formation and migration energies of the mono-vacancy in L12-type Ni3Al ordered alloy have been investigated by combining the modified analytical embedded-atom method (MAEAM) with molecular dynamics (MD) simulation. The movements of the atoms in the vicinity of the mono-vacancy are toward the vacancy, except for the second-nearest-neighbor Al atoms and the fifth-nearest-neighbor Ni atoms around an Al vacancy and the third-nearest-neighbor Al atoms and the fourth-nearest-neighbor Ni atoms around a Ni vacancy that move outward from the vacancy. Furthermore, each of the atoms in the vicinity of either an Al or a Ni vacancy moves approximately along a line connected between the atom and the vacancy. From energy minimization, it is easy for a Ni vacancy to form and to migrate in one nearest-neighbor jump. |
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Keywords: | Alloys Defects Diffusion MAEAM MD |
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