Hydrogen-induced dynamic slowdown of metallic glass-forming liquids

doi:10.1088/1674-1056/abf111

Abstract Dynamics of hydrogen doped Cu₅₀Zr₅₀ glass-forming liquids are investigated by using the newly developed modified embedded atomic method (MEAM) potential based on molecular dynamics simulations. We find that the doping of hydrogen atoms slows down the relaxation dynamics, reduces the fragility of supercooled melts, and promotes the occurrence of glass transitions. The dynamic slowdown is suggested to be closely related to the effect of hydrogen atoms on locally ordered structure of melts. With increasing concentration of hydrogen, the five-fold symmetry associated with Cu- and Zr-centered polyhedrons is lowered, on the other hand, the local order featuring metal hydrides is enhanced. The latter dominates the dynamic behaviors of glass-forming liquids, especially for Zr atoms, and results in the dynamic slowdown.

Keywords: metallic glasses hydrogen dynamics

Received: 30 January 2021
Revised: 15 March 2021
Accepted manuscript online: 23 March 2021

PACS:	63.50.Lm	(Glasses and amorphous solids)
	64.70.pe	(Metallic glasses)
	62.20.mj	(Brittleness)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 52071029). The computer resources at the Shanghai and Tianjin Supercomputer Centers are gratefully acknowledged.

Corresponding Authors: Yong-Jun Lu
E-mail: yongjunlv@bit.edu.cn

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Jin-Ai Gao(高津爱), Hai-Shen Huang(黄海深), and Yong-Jun Lü(吕勇军) Hydrogen-induced dynamic slowdown of metallic glass-forming liquids 2021 Chin. Phys. B 30 066301

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