矩张量机器学习势模型的发展与应用
陈星秋1(), 王建韬1,2, 刘培涛1()
Moment Tensor Machine-Learning Potential: Development and Applications
CHEN Xing-Qiu1(), WANG Jiantao1,2, LIU Peitao1()

图9. MTP模型在固-固相变中的应用[111~113]

Fig.9. Applications of MTP model on solid-solid phase transitions
(a) lego-like metastable phases in Ti3O5[111] (c and a—lattice constants)
(b) free energy as a function of collective variables during β-λ phase transition in Ti3O5[111] (The dashed line denotes the PES for a concerted β-λ phase transition, whereas the solid line represents the PES for the transition pathway via intermediate metastable phases)
(c) phase diagram of In2Se3[112]
(d) domain wall configurations in β'-2H In2Se3 phase[112] (t—time)
(e) vibrational, orientational, and total entropy of low-temperature monoclinic (M-I), intermediate-temperature monoclinic (M-II), fcc (C), and high-pressure rhombohedral (R) phases of KPF6 as a function of temperature[113] (Sori—orientational contribution, Svib—vibrational contribution, Stot—total contribution)