中国物理B ›› 2012, Vol. 21 ›› Issue (11): 113401-113401.doi: 10.1088/1674-1056/21/11/113401

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

Chen's lattice inversion embedded-atom method for Ni–Al alloy

张川晖, 黄烁, 申江, 陈难先   

  1. University of Science and Technology Beijing, Institute of Applied Physics, Beijing 100083, China
  • 收稿日期:2012-05-21 修回日期:2012-07-03 出版日期:2012-10-01 发布日期:2012-10-01
  • 基金资助:
    Project supported by the National Basic Research Program of China (Grant No. 2011CB606401).

Chen's lattice inversion embedded-atom method for Ni–Al alloy

Zhang Chuan-Hui (张川晖), Huang Shuo (黄烁), Shen Jiang (申江), Chen Nan-Xian (陈难先 )   

  1. University of Science and Technology Beijing, Institute of Applied Physics, Beijing 100083, China
  • Received:2012-05-21 Revised:2012-07-03 Online:2012-10-01 Published:2012-10-01
  • Contact: Zhang Chuan-Hui E-mail:ym23_24@yahoo.com.cn
  • Supported by:
    Project supported by the National Basic Research Program of China (Grant No. 2011CB606401).

摘要: The structural properties, the enthalpies of formation, and the mechanical properties of some Ni-Al intermetallic compounds (NiAl, Ni3Al, NiAl3, Ni5Al3, Ni3Al4) are studied by using Chen's lattice inversion embedded-atom method (CLI-EAM). Our calculated lattice parameters and cohesive energies of Ni-Al compounds are consistent with the experimental and the other EAM results. The results of enthalpy of formation indicate a strong chemical interaction between Ni and Al in the intermetallic compounds. Through analyzing the alloy elastic constants, we find that all the Ni-Al intermetallic compounds discussed are mechanically stable. The bulk moduli of the compounds increase with the increasing Ni concentration. Our results also suggest that NiAl, Ni3Al, NiAl3, and Ni5Al3 are ductile materials with lower ratios of shear modulus to bulk modulus; while Ni3Al4 is brittle with a higher ratio.

关键词: embedded-atom method, lattice inversion, NiAl alloy, mechanical property

Abstract: The structural properties, the enthalpies of formation, and the mechanical properties of some Ni-Al intermetallic compounds (NiAl, Ni3Al, NiAl3, Ni5Al3, Ni3Al4) are studied by using Chen's lattice inversion embedded-atom method (CLI-EAM). Our calculated lattice parameters and cohesive energies of Ni-Al compounds are consistent with the experimental and the other EAM results. The results of enthalpy of formation indicate a strong chemical interaction between Ni and Al in the intermetallic compounds. Through analyzing the alloy elastic constants, we find that all the Ni-Al intermetallic compounds discussed are mechanically stable. The bulk moduli of the compounds increase with the increasing Ni concentration. Our results also suggest that NiAl, Ni3Al, NiAl3, and Ni5Al3 are ductile materials with lower ratios of shear modulus to bulk modulus; while Ni3Al4 is brittle with a higher ratio.

Key words: embedded-atom method, lattice inversion, NiAl alloy, mechanical property

中图分类号:  (Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions)

  • 34.20.-b
61.66.Dk (Alloys ) 62.20.-x (Mechanical properties of solids)