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Physical Review B

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Competing hydrogenation pathways to metastable ${CaH}_{6}$ revealed by machine learning potential molecular dynamics

Ryuhei Sato ^1,*, Peter I. C. Cooke^2,†, Maélie Caussé ^2,3, Hung Ba Tran ³, Seong Hoon Jang ³, Di Zhang³, Hao Li ³, Shin-ichi Orimo^3,4, Yasushi Shibuta ¹ et al.

Chris J. Pickard ^2,3

¹Department of Materials Engineering, The University of Tokyo, Bunkyo-ku, Tokyo, Japan
²Department of Materials Science and Metallurgy, University of Cambridge, Cambridge, United Kingdom
³Advanced Institute for Materials Research (WPI-AIMR), Tohoku University, Sendai, Miyagi, Japan
⁴Institute for Materials Research, Tohoku University, Sendai, Miyagi, Japan

^*Contact author: r-sato@g.ecc.u-tokyo.ac.jp
^†Contact author: pc729@cam.ac.uk

Atomically precise high-pressure synthesis: From statistical solids to designed metastable matter

Zihan Zhang, Shuailing Ma, Defang Duan, and Tian Cui

TIP 1 100010 (2026)

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ISSN 2469-9969 (online), 2469-9950 (print).

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