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Chin. Phys. B, 2018, Vol. 27(6): 066104    DOI: 10.1088/1674-1056/27/6/066104

Effects of temperature and point defects on the stability of C15 Laves phase in iron: A molecular dynamics investigation

Hao Wang(王昊)1,2, Ning Gao(高宁)3, Guang-Hong Lü(吕广宏)1, Zhong-Wen Yao(姚仲文)2
1 School of Physics and Nuclear Energy Engineering, Beihang University, Beijing 100190, China;
2 Mechanical and Materials Engineering, Queen's University, Kinston, ON K7L 3N6, Canada;
3 Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000, China
Abstract  Molecular dynamics simulations are used to investigate the stabilities of C15 Laves phase structures subjected to temperature and point defects. The simulations based on different empirical potentials show that the bulk perfect C15 Laves phase appears to be stable under a critical temperature in a range from 350 K to 450 K, beyond which it becomes disordered and experiences an abrupt decrement of elastic modulus. In the presence of both vacancy and self-interstitial, the bulk C15 Laves phase becomes unstable at room temperature and prefers to transform into an imperfect body centered cubic (BCC) structure containing free vacancies or vacancy clusters. When a C15 cluster is embedded in BCC iron, the annihilation of interstitials occurs due to the presence of the vacancy, while it exhibits a phase transformation into a (1/2)<111> dislocation loop due to the presence of the self-interstitial.
Keywords:  C15 Laves phase      stability      elastic modulus      structural evolution  
Received:  13 September 2017      Revised:  08 February 2018      Accepted manuscript online: 
PACS:  61.80.-x (Physical radiation effects, radiation damage)  
  61.80.Az (Theory and models of radiation effects)  
  61.82.Bg (Metals and alloys)  
  31.15.xv (Molecular dynamics and other numerical methods)  
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos.11675230 and 11375242) and Canada's Natural Sciences and Engineering Research Council NSERC Discovery Grant and Canada Foundation for Innovation CFI.
Corresponding Authors:  Ning Gao, Zhong-Wen Yao     E-mail:;

Cite this article: 

Hao Wang(王昊), Ning Gao(高宁), Guang-Hong Lü(吕广宏), Zhong-Wen Yao(姚仲文) Effects of temperature and point defects on the stability of C15 Laves phase in iron: A molecular dynamics investigation 2018 Chin. Phys. B 27 066104

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