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

Wang Hao^{1, 2}, Gao Ning^{3, †}, Lü Guang-Hong¹, Yao Zhong-Wen^{2, ‡}

(color online) Snapshots of the evolution of C15 Laves phase calculated by A04 potential^[20] from the perfect structure to disordered state. (a) Initial structure relaxed at 0 K; [(b)–(d)] transient states at 400 K, 425 K, and 450 K respectively after MD relaxations.