中国物理B ›› 2018, Vol. 27 ›› Issue (6): 66104-066104.doi: 10.1088/1674-1056/27/6/066104
• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇 下一篇
Effects of temperature and point defects on the stability of C15 Laves phase in iron: A molecular dynamics investigation
Hao Wang(王昊), Ning Gao(高宁), Guang-Hong Lü(吕广宏), Zhong-Wen Yao(姚仲文)
- 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
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
摘要： 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.
中图分类号: (Physical radiation effects, radiation damage)
- 61.80.-x