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    Collective atomic motion and melting of bcc chromium at terapascal pressures

    Yichu Zhang1, Anatoly B. Belonoshko1,2,3,4, Xiancai Lu1, and Kai Wang1,*

    • 1State Key Laboratory of Critical Earth Material Cycling and Mineral Deposits, Frontier Science Center for Critical Earth Material Cycle, School of Earth Sciences and Engineering, Nanjing University, Nanjing, Jiangsu 210023, China
    • 2HSE University, 123458 Moscow, Russia
    • 3Condensed Matter Theory, Department of Physics, AlbaNova University Center, Royal Institute of Technology (KTH), 10691 Stockholm, Sweden
    • 4Department of Physics, University of South Florida, Tampa, Florida 33620, USA

    • *Contact author: wangkaies@nju.edu.cn

    Phys. Rev. B 114, 074103 – Published 11 August, 2026

    DOI: https://doi.org/10.1103/t74x-b1hz

    Abstract

    Chromium (Cr) is one of the few transition metals whose body-centered cubic (bcc) structure remains stable over a wide pressure range, but its high-temperature stability and melting behavior at terapascal pressures are still elusive. Here, we use large-scale molecular dynamics simulations based on machine-learning interatomic potentials (MLIPs) to investigate the phase stability and melting of Cr at pressures up to 2 TPa. Gibbs free energies calculation and direct transformation simulations place the bcc-hcp boundary at 1393 GPa at 0 K and in the 1.4–2.0 TPa range at finite temperature. The melting temperature of Cr rises from 2135 K at ambient pressure to 12925±25K at 2 TPa. Above ∼50GPa and at temperatures approaching melting, bcc-Cr enters a dynamic regime in which atoms undergo collective jumps while the bcc lattice remains intact, which closely resembles the behaviors that have been reported for other bcc metals, such as Fe under Earth's inner-core conditions and Ti near its ambient-pressure melting point. Finite-temperature phonon calculations reveal pronounced softening of the transverse acoustic branch along the Γ-N direction with increasing temperature, together with the defect-assisted fast diffusion along the 〈111〉 direction, provide the microscopic origin of the cooperative displacements. These results identify Cr as a useful high-pressure bcc system for examining the connection between anharmonic lattice dynamics, shear softening, and cooperative atomic transport under extreme compression.

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