期刊
PHYSICAL REVIEW B
卷 98, 期 22, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.98.220101
关键词
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资金
- US Department of Energy by Lawrence Livermore National Security, LLC [DE-AC52-07NA27344]
- LLNL LDRD program [16-ERD-037, 18-LW-036]
- US NSF [EAR-1128799]
- DOE Geosciences [DE-FG02-94ER14466]
- Office of Science, BES of DOE [DE-AC02-05CH11231, DE-AC02-06CH11357]
We have performed a detailed x-ray diffraction structural study of Zr under pressure and unambiguously identify the existence of a first-order isostructural bcc-to-bcc phase transition near 58 GPa. First-principles quantum molecular dynamics calculations support the existence of this phase transition, in excellent agreement with experimental results, triggered by anharmonic effects. Our results highlight the potential ubiquity of anharmonically driven isostructural transitions within the periodic table under pressure and call for follow-up experimental and theoretical studies.
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