Electronically driven 1D cooperative diffusion in a simple cubic crystal

Yong Wang, JunJie Wang, Andreas Hermann, Cong Liu, Hao Gao, Erio Tosatti, Hui-Tian Wang, Dingyu Xing, Jian Sun

Research output: Contribution to journalArticlepeer-review

Abstract

Atomic diffusion is a spontaneous process and has large influence on the properties of materials, such as fracture toughness, creep-fatigue properties, thermal conductivity, and thermoelectric properties, etc. Here, using
extensive molecular dynamics simulations based on both ab initio and machine-learning potentials, we demonstrate that an atomic 1D cooperative diffusion exists in the simple cubic (sc) high pressure finite temperature phase of Calcium in the premelting regime, where some atoms diffuse cooperatively as chains or even rings, while others remain in the solid state. This intermediate regime is triggered by anharmonicity of the system at high temperature and stabilized by the competition between the internal energy minimization and the entropy
maximization, and has close connections with the unique electronic structures of sc-Ca as an electride with a pseudo gap. This cooperative diffusion regime explains the abnormal enhancement of the melting line of Ca under high pressure and suggests that the cooperative chain melting is a much more common high-temperature feature amongst metals under extreme conditions than hitherto thought. The microscopic electronic investigations of these systems combining ab initio and machine learning data points out the direction for further understanding of other metallic systems such as the glass transition, liquid metals, etc.
Original languageEnglish
Article number011006
Pages (from-to)1-14
Number of pages14
JournalPhysical Review X
Volume11
Issue number1
DOIs
Publication statusPublished - 11 Jan 2021

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