Melting curve of vanadium up to 256 GPa: Consistency between experiments and theory

Youjun Zhang, Ye Tan, Hua Y. Geng, Nilesh P. Salke, Zhipeng Gao, Jun Li, Toshimori Sekine, Qingming Wang, Eran Greenberg, Vitali B. Prakapenka, and Jung-Fu Lin
Phys. Rev. B 102, 214104 – Published 3 December 2020
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Abstract

The melting curve of vanadium at high pressure and temperature (P-T) is of great interest to our understanding of d-orbital transition metals with simple crystal structures at extreme P-T conditions. Here we have investigated the melting curve and crystal structures of polycrystalline vanadium at high P-T using synchrotron x-ray diffraction (XRD) in laser-heated diamond anvil cells (LH DACs) up to ∼100 GPa and ∼4400 K, a two-stage light-gas gun with in situ shock temperature measurements up to ∼256 GPa and ∼6200 K, and ab initio molecular dynamics (AIMD) with density functional theory computations up to ∼200 GPa. The occurrence of the diffuse scattering signals in high P-T XRD patterns is used as the primary criterion to determine the melting curve of body-centered cubic (bcc) vanadium up to ∼100 GPa in LH DACs. Analysis of thermal radiation spectra of shocked vanadium using a quasispectral pyrometer constrains the melting curve up to ∼246 GPa and ∼5830 K, which is consistent with our static results using the Simon equation. The present static and dynamic experiments on the melting curve of vanadium are consistent with our AIMD simulations with the two-phase melting modeling, and are overall consistent with other theoretical simulations using the Z method. The results reconcile the recently reported theoretical discrepancy, and refute a higher melting curve report given by self-consistent ab initio lattice dynamics calculations. The consistencies among our studies indicate that one does not have to invoke superheating as a hypothesis to describe the solid-liquid equilibrium boundary of vanadium as an explanation for static vs dynamic experimental results. Our static and dynamic results with in situ diagnostics of melting and two-phase AIMD simulation have implications for studying melting curves of other d-orbital transition metals and their alloys at extreme P-T conditions.

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  • Received 3 October 2020
  • Revised 12 November 2020
  • Accepted 16 November 2020

DOI:https://doi.org/10.1103/PhysRevB.102.214104

©2020 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Youjun Zhang1, Ye Tan2, Hua Y. Geng2, Nilesh P. Salke3, Zhipeng Gao2, Jun Li2,*, Toshimori Sekine4, Qingming Wang1, Eran Greenberg5,†, Vitali B. Prakapenka5, and Jung-Fu Lin6,‡

  • 1Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
  • 2National Key Laboratory for Shock Wave and Detonation Physics, Institute of Fluid Physics, CAEP, Mianyang 621900, China
  • 3Department of Physics, University of Illinois at Chicago, Chicago, Illinois 60607, USA
  • 4Center for High Pressure Science and Technology Advanced Research, Shanghai 201203, China
  • 5Center for Advanced Radiation Sources, University of Chicago, Chicago, Illinois 60637, USA
  • 6Department of Geological Sciences, Jackson School of Geosciences, The University of Texas at Austin, Austin, Texas 78712, USA

  • Present address: Applied Physics Department, Soreq Nuclear Research Center (NRC), Yavne 81800, Israel.
  • *lijun102@caep.cn
  • afu@jsg.utexas.edu

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Issue

Vol. 102, Iss. 21 — 1 December 2020

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