First-principles study of the elastic and thermodynamic properties of thorium hydrides at high pressure

doi:10.1088/1674-1056/25/5/057102

中国物理B ›› 2016, Vol. 25 ›› Issue (5): 57102-057102.doi: 10.1088/1674-1056/25/5/057102

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

First-principles study of the elastic and thermodynamic properties of thorium hydrides at high pressure

Xiao-Lin Zhang(张晓林), Yuan-Yuan Wu(武媛媛), Xiao-Hong Shao(邵晓红), Yong Lu(鲁勇), Ping Zhang(张平)

1. Beijing University of Chemical Technology, College of Science, Beijing 100029, China;
2. Institute of Applied Physics and Computational Mathematics, Beijing 100088, China

收稿日期:2015-12-01 修回日期:2016-01-15 出版日期:2016-05-05 发布日期:2016-05-05
通讯作者: Xiao-Hong Shao, Ping Zhang E-mail:shaoxh@mail.buct.edu.cn;zhangping@iapcm.ac.cn
基金资助:
Project supported by the Long-Term Subsidy Mechanism from the Ministry of Finance and the Ministry of Education of China.

First-principles study of the elastic and thermodynamic properties of thorium hydrides at high pressure

Xiao-Lin Zhang(张晓林)¹, Yuan-Yuan Wu(武媛媛)¹, Xiao-Hong Shao(邵晓红)¹, Yong Lu(鲁勇)², Ping Zhang(张平)²

1. Beijing University of Chemical Technology, College of Science, Beijing 100029, China;
2. Institute of Applied Physics and Computational Mathematics, Beijing 100088, China

Received:2015-12-01 Revised:2016-01-15 Online:2016-05-05 Published:2016-05-05
Contact: Xiao-Hong Shao, Ping Zhang E-mail:shaoxh@mail.buct.edu.cn;zhangping@iapcm.ac.cn
Supported by:
Project supported by the Long-Term Subsidy Mechanism from the Ministry of Finance and the Ministry of Education of China.

摘要/Abstract

摘要： The high pressure behaviors of Th₄H₁₅ and ThH₂ are investigated by using the first-principles calculations based on the density functional theory (DFT). From the energy-volume relations, the bct phase of ThH₂ is more stable than the fcc phase at ambient conditions. At high pressure, the bct ThH₂ and bcc Th₄H₁₅ phases are more brittle than they are at ambient pressure from the calculated elastic constants and the Poisson ratio. The thermodynamic stability of the bct phase ThH₂ is determined from the calculated phonon dispersion. In the pressure domain of interest, the phonon dispersions of bcc Th₄H₁₅ and bct ThH₂ are positive, indicating the dynamical stability of these two phases, while the fcc ThH₂ is unstable. The thermodynamic properties including the lattice vibration energy, entropy, and specific heat are predicted for these stable phases. The vibrational free energy decreases with the increase of the temperature, and the entropy and the heat capacity are proportional to the temperature and inversely proportional to the pressure. As the pressure increases, the resistance to the external pressure is strengthened for Th₄H₁₅ and ThH₂.

关键词: first-principles calculations, thermodynamic properties, phonon spectra, thorium hydrides

Abstract: The high pressure behaviors of Th₄H₁₅ and ThH₂ are investigated by using the first-principles calculations based on the density functional theory (DFT). From the energy-volume relations, the bct phase of ThH₂ is more stable than the fcc phase at ambient conditions. At high pressure, the bct ThH₂ and bcc Th₄H₁₅ phases are more brittle than they are at ambient pressure from the calculated elastic constants and the Poisson ratio. The thermodynamic stability of the bct phase ThH₂ is determined from the calculated phonon dispersion. In the pressure domain of interest, the phonon dispersions of bcc Th₄H₁₅ and bct ThH₂ are positive, indicating the dynamical stability of these two phases, while the fcc ThH₂ is unstable. The thermodynamic properties including the lattice vibration energy, entropy, and specific heat are predicted for these stable phases. The vibrational free energy decreases with the increase of the temperature, and the entropy and the heat capacity are proportional to the temperature and inversely proportional to the pressure. As the pressure increases, the resistance to the external pressure is strengthened for Th₄H₁₅ and ThH₂.

Key words: first-principles calculations, thermodynamic properties, phonon spectra, thorium hydrides

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

62.20.-x (Mechanical properties of solids) 63.20.-e (Phonons in crystal lattices)

张晓林, 武媛媛, 邵晓红, 鲁勇, 张平. First-principles study of the elastic and thermodynamic properties of thorium hydrides at high pressure[J]. 中国物理B, 2016, 25(5): 57102-057102.

Xiao-Lin Zhang(张晓林), Yuan-Yuan Wu(武媛媛), Xiao-Hong Shao(邵晓红), Yong Lu(鲁勇), Ping Zhang(张平). First-principles study of the elastic and thermodynamic properties of thorium hydrides at high pressure[J]. Chin. Phys. B, 2016, 25(5): 57102-057102.

参考文献 34

[1]	Keller C 1976 Berlin-Heidelberg-New York
[2]	Zhao C, Guo S P, Jiang H, Zhong G H and Su Y H 2015 J. Phys. Chem. C 119 13465
[3]	Bickel M and Wedemeyer H 1986 Gmelin Handbook of Inorganic and Organometallic Chemistry, Thorium Supplement (Berlin: Springer)
[4]	Benz R and Naoumidis A 1987 Gmelin Handbook of Inorganic Chemistry: 8th Edition, Thorium Supplement (Berlin: Springer)
[5]	Kleykamp H 1992 Gmelin Handbook of Inorganic and Organometallic Chemistry, Thorium Supplement (Berlin: Springer)
[6]	Brown D and Wedemayer H 1993 Gmelin Handbook of Inorganic and Organometallic Chemistry, Thorium Supplement (Berlin: Springer)
[7]	Nigel P, Geckeis H and Holloway J H 1993 Gmelin Handbook of Inorganic and Organometallic Chemistry, Thorium Supplement (Berlin: Springer)
[8]	Shein I R and Ivanovskii A L 2008 J. Struc. Chem. 49 348
[9]	Muller W M, Blackledge J P and Libowitz G G 1968 Metal Hydrides 22
[10]	Satterthwaite C B and Toepke I L 1970 Phys. Rev. Lett. 25 741
[11]	Fisher E S and Renken C J 1964 Phys. Rev. 135 A482
[12]	Lau K F, Vaughan R W and Satterthwaite C B 1977 Phys. Rev. B 15 2449
[13]	Weaver J H, Knapp J A, Eastman D E, Peterson D T and Satterthwaite C B 1977 Phys. Rev. Lett. 39 639
[14]	Dietrich M, Reichardt W and Rietschel H 1977 Solid State Commun. 21 603
[15]	Brooks M S and Johansson B 1985 Physica B 130 516
[16]	Shein I R, Shein K I, Medvedeva N I and Ivanovskii A L 2007 Physica B 389 296
[17]	Wang B T, Zhang P, Song H Z, Shi H L, Li D F and Li W D 2010 J. Nucl. Mater. 401 124
[18]	Rundle R E, Shull C G and Wollan E O 1952 Acta Cryst. 5 22
[19]	Zachariasen W H 1953 Acta Cryst. 6 395
[20]	Kresse G and Furthmuller J 1996 Phys. Rev. B 54 11169
[21]	Blochl P E 1994 Phys. Rev. B 50 17953
[22]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. B 77 3865
[23]	Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[24]	Nye J F 1957 Physical Properties of Crystals (Chapter VIII)
[25]	Fan H, Wang S S and Li Y H 2015 Acta Phys. Sin. 64 097101 (in Chinese)
[26]	Liu Q J, Zhang N C, Liu F S and Liu Z T 2014 Chin. Phys. B 23 047101
[27]	Voigt W 1928 Lehrburch der Kristallphysik (Terubner: Leipzig)
[28]	Reuss A and Angew Z 1929 Math. Mech. 9 49
[29]	Hill R 1952 Phys. Soc. London 65 350
[30]	Togo A, Oba F and Tanaka I 2008 Phys. Rev. B 78 134106
[31]	Yang X Y, Lu Y, Zheng F W and Zhang P 2015 Chin. Phys. B 24 116301
[32]	Pugh S F 1954 Philos. Mag. 45 823
[33]	Wang B T, Zhang P, Lizarraga R, Marco I D and Eriksson O 2013 Phys. Rev. B 88 104107
[34]	Souvatzis P and Eriksson 2008 Phys. Rev. B 77 024110

First-principles study of the elastic and thermodynamic properties of thorium hydrides at high pressure

First-principles study of the elastic and thermodynamic properties of thorium hydrides at high pressure

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