γ-and α-Ce phase diagram: First-principle calculation

doi:10.1088/1674-1056/25/3/033102

中国物理B ›› 2016, Vol. 25 ›› Issue (3): 33102-033102.doi: 10.1088/1674-1056/25/3/033102

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

γ-and α-Ce phase diagram: First-principle calculation

Lin Zhang(张林), Ying-Hua Li(李英华), Xue-Mei Li(李雪梅), Zu-Gen Zhang(张祖根), Xiang-Ping Ye(叶想平), Ling-Cang Cai(蔡灵仓)

National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, CAEP, Mianyang 621900, China

收稿日期:2015-07-13 修回日期:2015-11-24 出版日期:2016-03-05 发布日期:2016-03-05
通讯作者: Lin Zhang E-mail:zhanglinbox@caep.cn,zhanglinbox@263.net
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11272293 and U1230201), the Defense Industrial Technology Development Program (Grant No. B1520132001), and the Foundation of National Key Laboratory of Shock Wave and Detonation Physics of China (Grant No. 9140C670301140C67283).

γ-and α-Ce phase diagram: First-principle calculation

Lin Zhang(张林), Ying-Hua Li(李英华), Xue-Mei Li(李雪梅), Zu-Gen Zhang(张祖根), Xiang-Ping Ye(叶想平), Ling-Cang Cai(蔡灵仓)

National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, CAEP, Mianyang 621900, China

Received:2015-07-13 Revised:2015-11-24 Online:2016-03-05 Published:2016-03-05
Contact: Lin Zhang E-mail:zhanglinbox@caep.cn,zhanglinbox@263.net
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11272293 and U1230201), the Defense Industrial Technology Development Program (Grant No. B1520132001), and the Foundation of National Key Laboratory of Shock Wave and Detonation Physics of China (Grant No. 9140C670301140C67283).

摘要/Abstract

摘要： Controversies about the phase diagram for the isostructural γ ↔α phase transition of cerium have long been standing out for several decades. To seek insight into the problems, high-precision equations of state (EOS) for γ-and α-cerium are constructed based on first-principle calculation. Versus previous works, the strong anharmonic effects of ion vibration and the variation of magnetism of γ-cerium are stressed. The new EOS generally agrees well with experimental data regarding thermodynamics, phase diagrams, and phase transitions. However, new EOS predicts that another part of phase boundary in pressure-temperature space may exist except for the commonly known boundary. In addition, the well-known critical point seems to be a critical point for γ-cerium to translate from a stable state to an unstable state.

关键词: ab initio calculations, phase transition, equation of states

Abstract: Controversies about the phase diagram for the isostructural γ ↔α phase transition of cerium have long been standing out for several decades. To seek insight into the problems, high-precision equations of state (EOS) for γ-and α-cerium are constructed based on first-principle calculation. Versus previous works, the strong anharmonic effects of ion vibration and the variation of magnetism of γ-cerium are stressed. The new EOS generally agrees well with experimental data regarding thermodynamics, phase diagrams, and phase transitions. However, new EOS predicts that another part of phase boundary in pressure-temperature space may exist except for the commonly known boundary. In addition, the well-known critical point seems to be a critical point for γ-cerium to translate from a stable state to an unstable state.

Key words: ab initio calculations, phase transition, equation of states

中图分类号: (Ab initio calculations)

31.15.A-

81.30.Bx (Phase diagrams of metals, alloys, and oxides) 82.35.Jk (Copolymers, phase transitions, structure)

张林, 李英华, 李雪梅, 张祖根, 叶想平, 蔡灵仓. γ-and α-Ce phase diagram: First-principle calculation[J]. 中国物理B, 2016, 25(3): 33102-033102.

Lin Zhang(张林), Ying-Hua Li(李英华), Xue-Mei Li(李雪梅), Zu-Gen Zhang(张祖根), Xiang-Ping Ye(叶想平), Ling-Cang Cai(蔡灵仓). γ-and α-Ce phase diagram: First-principle calculation[J]. Chin. Phys. B, 2016, 25(3): 33102-033102.

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γ-and α-Ce phase diagram: First-principle calculation

γ-and α-Ce phase diagram: First-principle calculation

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