Anharmonicity-induced first-order isostructural phase transition of zirconium under pressure

Elissaios Stavrou; Lin H. Yang; Per Söderlind; Daniel Aberg; Harry B. Radousky; Michael R. Armstrong; Jonathan L. Belof; Martin Kunz; Eran Greenberg; Vitali B. Prakapenka; David A. Young

doi:10.1103/PhysRevB.98.220101

Anharmonicity-induced first-order isostructural phase transition of zirconium under pressure

Elissaios Stavrou, Lin H. Yang, Per Söderlind, Daniel Aberg, Harry B. Radousky, Michael R. Armstrong, Jonathan L. Belof, Martin Kunz, Eran Greenberg, Vitali B. Prakapenka, David A. Young

Research output: Contribution to journal › Article › peer-review

15 Scopus citations

Abstract

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.

Original language	English
Article number	220101
Journal	Physical Review B
Volume	98
Issue number	22
DOIs	https://doi.org/10.1103/PhysRevB.98.220101
State	Published - 3 Dec 2018
Externally published	Yes

Access to Document

10.1103/PhysRevB.98.220101

Cite this

@article{cbccec6132ce449e88aa23717799aaa8,

title = "Anharmonicity-induced first-order isostructural phase transition of zirconium under pressure",

abstract = "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.",

author = "Elissaios Stavrou and Yang, {Lin H.} and Per S{\"o}derlind and Daniel Aberg and Radousky, {Harry B.} and Armstrong, {Michael R.} and Belof, {Jonathan L.} and Martin Kunz and Eran Greenberg and Prakapenka, {Vitali B.} and Young, {David A.}",

note = "Publisher Copyright: {\textcopyright} 2018 American Physical Society.",

year = "2018",

month = dec,

day = "3",

doi = "10.1103/PhysRevB.98.220101",

language = "英语",

volume = "98",

journal = "Physical Review B",

issn = "2469-9950",

publisher = "American Physical Society",

number = "22",

}

TY - JOUR

T1 - Anharmonicity-induced first-order isostructural phase transition of zirconium under pressure

AU - Stavrou, Elissaios

AU - Yang, Lin H.

AU - Söderlind, Per

AU - Aberg, Daniel

AU - Radousky, Harry B.

AU - Armstrong, Michael R.

AU - Belof, Jonathan L.

AU - Kunz, Martin

AU - Greenberg, Eran

AU - Prakapenka, Vitali B.

AU - Young, David A.

PY - 2018/12/3

Y1 - 2018/12/3

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85057729461&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.98.220101

DO - 10.1103/PhysRevB.98.220101

M3 - 文章

AN - SCOPUS:85057729461

SN - 2469-9950

VL - 98

JO - Physical Review B

JF - Physical Review B

IS - 22

M1 - 220101

ER -

Anharmonicity-induced first-order isostructural phase transition of zirconium under pressure

Abstract

Access to Document

Other files and links

Fingerprint

Cite this