Equation of state of solid krypton from correlated quantum chemistry calculations

Wu Na; Yang Jiao; Xiao Fen; Cai Ling-Cang; Tian Chun-Ling

doi:10.7498/aps.63.146102

Abstract

The two-, three- and four-body interaction energies in face-centered cubic (fcc) krypton are evaluated using the many-body expansion method and the coupled cluster theory with full single and double excitations plus perturbative treatment of triples, and both self-consistent-field (SCF) Hartree-Fock energy and correlation one are accurately determined in a wide volume range (from 27 to 4 cm3/mol). All different three- and four-atom clusters existing in the first three and two nearest and two neighbor shells of fcc lattice are considered. It is found that the three-body interaction energy is positive at low compression, where the dispersive forces play a dominant role, with increasing the compression the three-body contribution becomes attractive, and the SCF energy overwhelms the dispersive one. At pressures higher than 30 GPa, the four-body contribution becomes important and significantly cancels the over-softening effects of the three-body potential. It shows that the combination of the four-body effects with two- and three-body interactions leads to an excellent agreement with the measurements from the equation of state in the whole experimental range of 0-130 GPa.

Keywords:

Authors and contacts

1.
School of Physical Science and Technology, Southwest University, Chongqing 400715, China;
2.
Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China
Funds: Project supported by the National Basic Research Program of China (Grant No. 2011CB808201) and the Natural Science Foundation of Chongqing, China (Grant No. CSTC2009BA4005).

References

[1]	Pepin R O 1991 Icarus 92 2
[2]	Jephcoat A P 1998 Nature 393 355
[3]	Aziz R A, Slaman M J 1986 Molecul. Phys. 58 679
[4]	Loubeyre P 1988 Phys. Rev. B 37 5432
[5]	Loubeyre P 1987 Phys. Rev. Lett. 58 1857
[6]	Freiman Y A, Tretyak S M 2007 Low Temperat. Phys. 33 545
[7]	Qian P, Liu J L, Shen J, Bai L J, Ran Q, Wang Y L 2010 Chin. Phys. B 19 126001
[8]	Li Z J, Li J H 2008 Chin. Phys. B 17 2951
[9]	Dong C 2006 Chin. Phys. B 15 3005
[10]	Schwerdtfeger P, Gaston N, Krawczyk R P, Tonner R, Moyano G E 2006 Phys. Rev. B 73 064112
[11]	Slavicek P, Kalus R, Paska P, Odvarkova I, Hobza P, Malijevsky A 2003 J. Chem. Phys. 119 2102
[12]	Tao F M 1999 J. Chem. Phys. 111 2407
[13]	Hellmann R, Bich E, Vogel E 2008 Molecul. Phys. 106 133
[14]	Rosciszewski K, Paulus B, Fulde P, Stoll H 2000 Phys. Rev. B 62 5482
[15]	Tian C L, Liu F S, Cai L C, Jing F Q 2006 Acta Phys. Sin. 55 764 (in Chinese) [田春玲, 刘福生, 蔡灵仓, 经福谦 2006 物理学报 55 764]
[16]	Huang K, Han R Q 1988 Solid State Physics (1st Ed.) (Beijing: Higher Education Press) p137 (in Chinese) [黄昆, 韩汝琦 1988 固体物理学 (第1版) (北京: 高等教育出版社) 第137页]
[17]	Gordon M S, Jensen J H, Koseki S, Matsunaga N, Nguyen K A, Su S, Windus T L, Dupuis M, Montgomery J A 1993 J. Comput. Chem. 14 1347
[18]	Tian C L, Wu N, Liu F S, Saxena S K, Zheng X R 2012 J. Chem. Phys. 137 044108
[19]	Schwalbe L A, Crawford R K, Chen H H, Aziz R A 1977 J. Chem. Phys. 66 4493
[20]	Anderson M S, Swenson A C 1974 J. Phys. Chem. Solids 36 145
[21]	Polian A, Besson J M, Grimsditch M, Grosshans A W 1988 Phys. Rev. B 39 1332

Cited By

[1]	Pepin R O 1991 Icarus 92 2
[2]	Jephcoat A P 1998 Nature 393 355
[3]	Aziz R A, Slaman M J 1986 Molecul. Phys. 58 679
[4]	Loubeyre P 1988 Phys. Rev. B 37 5432
[5]	Loubeyre P 1987 Phys. Rev. Lett. 58 1857
[6]	Freiman Y A, Tretyak S M 2007 Low Temperat. Phys. 33 545
[7]	Qian P, Liu J L, Shen J, Bai L J, Ran Q, Wang Y L 2010 Chin. Phys. B 19 126001
[8]	Li Z J, Li J H 2008 Chin. Phys. B 17 2951
[9]	Dong C 2006 Chin. Phys. B 15 3005
[10]	Schwerdtfeger P, Gaston N, Krawczyk R P, Tonner R, Moyano G E 2006 Phys. Rev. B 73 064112
[11]	Slavicek P, Kalus R, Paska P, Odvarkova I, Hobza P, Malijevsky A 2003 J. Chem. Phys. 119 2102
[12]	Tao F M 1999 J. Chem. Phys. 111 2407
[13]	Hellmann R, Bich E, Vogel E 2008 Molecul. Phys. 106 133
[14]	Rosciszewski K, Paulus B, Fulde P, Stoll H 2000 Phys. Rev. B 62 5482
[15]	Tian C L, Liu F S, Cai L C, Jing F Q 2006 Acta Phys. Sin. 55 764 (in Chinese) [田春玲, 刘福生, 蔡灵仓, 经福谦 2006 物理学报 55 764]
[16]	Huang K, Han R Q 1988 Solid State Physics (1st Ed.) (Beijing: Higher Education Press) p137 (in Chinese) [黄昆, 韩汝琦 1988 固体物理学 (第1版) (北京: 高等教育出版社) 第137页]
[17]	Gordon M S, Jensen J H, Koseki S, Matsunaga N, Nguyen K A, Su S, Windus T L, Dupuis M, Montgomery J A 1993 J. Comput. Chem. 14 1347
[18]	Tian C L, Wu N, Liu F S, Saxena S K, Zheng X R 2012 J. Chem. Phys. 137 044108
[19]	Schwalbe L A, Crawford R K, Chen H H, Aziz R A 1977 J. Chem. Phys. 66 4493
[20]	Anderson M S, Swenson A C 1974 J. Phys. Chem. Solids 36 145
[21]	Polian A, Besson J M, Grimsditch M, Grosshans A W 1988 Phys. Rev. B 39 1332

姓名
邮箱
手机号码
标题
留言内容
验证码

Search

Article

留言板