锡的多相物态方程的第一性原理计算研究OA
First-Principles Study on the Multiphase Equation of State of Tin
金属锡是高压物理领域研究的热点,也是国防科技领域关注的重要材料.锡具有丰富的物相,无论是基础研究,还是工业应用,锡的多相物态方程和相界都至关重要.采用密度泛函理论结合平均场势方法,系统研究了锡的高温高压多相物态方程、相界、弹性模量、声速和Hugoniot线等,获得了高温高压下锡的多相物态方程,计算得到的β-γ相界、β-Sn的常压声速与实验结果吻合较好.此外,进一步研究了不同密度泛函对锡的高温高压物态方程的影响.结果表明:通过局域密度梯度近似(local density approximation,LDA)和PBEsol泛函得到的主Hugoniot线及常压弹性模量与实验结果具有较好的一致性;与其他泛函相比,通过SCAN(strongly constrained and appropriately normed)泛函描述的相界的偏差较大,但描述的β-Sn的常压声速与实验结果更接近.
Metallic tin is a focal point in high-pressure physics research and a critical material of strategic importance in defense-related technologies.Due to the rich physical phases of tin,it is crucial to study the multiphase equation of state and phase boundaries of tin,whether in basic research or industrial applications.This work systematically investigates the high-temperature and high-pressure multiphase equation of state(EOS),phase boundaries,elastic modulus,sound velocities,and Hugoniot curves of tin using density functional theory(DFT)combined with the mean-field potential(MFP)method.The results not only provide the multiphase EOS of tin under extreme conditions but also demonstrate good agreement with experimental data for the β-γ phase boundary and ambient-pressure sound velocities of β-Sn.Furthermore,this study evaluates the effects of different density functionals(LDA,PBEsol,and SCAN)on the high-pressure EOS.The LDA and PBEsol functionals show superior consistency with experimental Hugoniot curves and ambient-pressure elastic moduli,while the SCAN functional exhibits larger deviations in phase boundary predictions but achieves closer agreement with experimental ambient-pressure sound velocities for β-Sn.
CHEN Kaile;WANG Yuechao;XU Yuanji;LIU Yu;XIAN Jiawei;WANG Lifang;JIAN Dan;LIU Haifeng;SONG Haifeng
National Key Laboratory of Computational Physics,Institute of Applied Physics and Computational Mathematics,Beijing 100088,ChinaNational Key Laboratory of Computational Physics,Institute of Applied Physics and Computational Mathematics,Beijing 100088,ChinaInstitute for Applied Physics,University of Science and Technology Beijing,Beijing 100083,ChinaNational Key Laboratory of Computational Physics,Institute of Applied Physics and Computational Mathematics,Beijing 100088,ChinaNational Key Laboratory of Computational Physics,Institute of Applied Physics and Computational Mathematics,Beijing 100088,ChinaNational Key Laboratory of Computational Physics,Institute of Applied Physics and Computational Mathematics,Beijing 100088,ChinaScience and Technology on Surface Physics and Chemistry Laboratory,Institute of Materials,China Academy of Engineering Physics,Mianyang 621908,Sichuan,ChinaNational Key Laboratory of Computational Physics,Institute of Applied Physics and Computational Mathematics,Beijing 100088,ChinaNational Key Laboratory of Computational Physics,Institute of Applied Physics and Computational Mathematics,Beijing 100088,China
数理科学
多相物态方程弹性模量第一性原理计算平均场势
multiphase equation of stateelastic modulusfirst-principles calculationsmean-field potential
《高压物理学报》 2026 (1)
102-121,20
国家重点研发计划(2021YFB3501503)国家自然科学基金(U23A20537)国家重大科研仪器研制专项(62327804)计算物理全国重点实验室基金
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