Layer-by-layer phase transformation in Ti3O5 revealed by machine-learning molecular dynamics simulations

• Published in: Nature communications Vol. 15; no. 1; p. 3079
• Main Authors: Liu, Mingfeng, Wang, Jiantao, Hu, Junwei, Liu, Peitao, Niu, Haiyang, Yan, Xuexi, Li, Jiangxu, Yan, Haile, Yang, Bo, Sun, Yan, Chen, Chunlin, Kresse, Georg, Zuo, Liang, Chen, Xing-Qiu
• Format: Journal Article
• Language: English
• Published: London Nature Publishing Group UK 09.04.2024; Nature Publishing Group; Nature Portfolio
• Subjects: 639/301/1034/1035; 639/301/119/2795; Chemical bonds; First principles; Humanities and Social Sciences; Learning algorithms; Machine learning; Metastable phases; Molecular dynamics; multidisciplinary; Phase transitions; Science; Science (multidisciplinary); Simulation; Titanium oxides

Reconstructive phase transitions involving breaking and reconstruction of primary chemical bonds are ubiquitous and important for many technological applications. In contrast to displacive phase transitions, the dynamics of reconstructive phase transitions are usually slow due to the large energy ba...