固氪物态方程的关联量子化学计算

武娜; 杨皎; 肖芬; 蔡灵仓; 田春玲

doi:10.7498/aps.63.146102

摘要

运用多体展开理论和量子化学方法–超分子单、双（三重）激发微扰处理耦合簇CCSD（T）方法，首次系统地计算了面心立方固氪在较宽（从晶格平衡位置到体积压缩率超过3倍）区间的两体、三体和四体相互作用对结合能和物态方程的贡献大小，包括Hartree-Fock 自洽场项和范德瓦耳斯长程关联作用项；并与实验数据进行比较. 结果表明，在考虑到两体、三体、四体相互作用能后，多体展开理论以及CCSD（T）方法对平衡位置结合能测量数据0–130 GPa整个研究区间的实验物态方程数据都做出令人满意的描述.

关键词:

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:

作者及机构信息

1.
西南大学物理科学与技术学院, 重庆 400715;

2.
中国工程物理研究院流体物理所, 绵阳 621900

基金项目: 国家重点基础研究发展计划（批准号：2011CB808201）和重庆市自然科学基金（批准号：CSTC2009BA4005）资助的课题.

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).

参考文献

[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 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

施引文献

[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 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

[1]	田春玲, 刘海燕, 王彪, 刘福生, 甘云丹. 稠密流体氮高温高压相变及物态方程. , 2022, 71(15): 158701. doi: 10.7498/aps.71.20220124
[2]	王天浩, 王坤, 张阅, 姜林村. 温稠密铝等离子体物态方程及其电离平衡研究. , 2020, 69(9): 099101. doi: 10.7498/aps.69.20191826
[3]	马桂存, 张其黎, 宋红州, 李琼, 朱希睿, 孟续军. 温稠密物质物态方程的理论研究. , 2017, 66(3): 036401. doi: 10.7498/aps.66.036401
[4]	赵凤岐, 张敏, 李志强, 姬延明. 纤锌矿In0.19Ga0.81N/GaN量子阱中光学声子和内建电场对束缚极化子结合能的影响. , 2014, 63(17): 177101. doi: 10.7498/aps.63.177101
[5]	王文娟, 王海龙, 龚谦, 宋志棠, 汪辉, 封松林. 外电场对InGaAsP/InP量子阱内激子结合能的影响. , 2013, 62(23): 237104. doi: 10.7498/aps.62.237104
[6]	周广刚, 卢贵武, 矫玉秋, 李英峰, 王坤, 于养信. KDP晶体固-液界面吸附行为的分子模拟研究. , 2012, 61(1): 010204. doi: 10.7498/aps.61.010204
[7]	孟振华, 李俊斌, 郭永权, 王义. 稀土元素的价电子结构和熔点、结合能的关联性. , 2012, 61(10): 107101. doi: 10.7498/aps.61.107101
[8]	彭小娟, 刘福生. 液相及固/液混合相区金属物态方程Grover模型存在的问题及修正. , 2012, 61(18): 186201. doi: 10.7498/aps.61.186201
[9]	胡静, 孙久勋, 陈熙萌, 蔡灵仓. 应用于碱卤化物固体的通用状态方程. , 2010, 59(5): 3384-3393. doi: 10.7498/aps.59.3384
[10]	顾云军, 郑君, 陈志云, 陈其峰, 蔡灵仓. H2+He流体混合物在部分离解区的物态方程. , 2010, 59(7): 4508-4513. doi: 10.7498/aps.59.4508
[11]	侯永, 袁建民. 第一性原理对金的高压相变和零温物态方程的计算. , 2007, 56(6): 3458-3463. doi: 10.7498/aps.56.3458
[12]	张颖, 陈其峰, 顾云军, 蔡灵仓, 卢铁城. 部分电离稠密氦等离子体物态方程的自洽变分计算. , 2007, 56(3): 1318-1324. doi: 10.7498/aps.56.1318
[13]	赵艳红, 刘海风, 张弓木. 基于统计物理的爆轰产物物态方程研究. , 2007, 56(8): 4791-4797. doi: 10.7498/aps.56.4791
[14]	田杨萌, 王彩霞, 姜明, 程新路, 杨向东. 惰性物质等离子体物态方程研究. , 2007, 56(10): 5698-5703. doi: 10.7498/aps.56.5698
[15]	田春玲, 蔡灵仓, 顾云军, 经福谦, 陈志云. 用多次冲击压缩方法研究稠密氢氦等摩尔混合气体的物态方程. , 2007, 56(7): 4180-4186. doi: 10.7498/aps.56.4180
[16]	王彩霞, 田杨萌, 姜明, 程新路, 杨向东, 孟川民. 一种计算氩等离子物态方程的简单模型. , 2006, 55(11): 5784-5789. doi: 10.7498/aps.55.5784
[17]	王红艳, 李喜波, 唐永建, 谌晓洪, 王朝阳, 朱正和. AunXm(n+m=4,X=Cu，Al，Y)混合小团簇的结构和稳定性研究. , 2005, 54(8): 3565-3570. doi: 10.7498/aps.54.3565
[18]	李晓杰. 热膨胀型固体物态方程. , 2002, 51(5): 1098-1102. doi: 10.7498/aps.51.1098
[19]	耿华运, 吴强, 谭华. 热力学物态方程参数的统计力学表示. , 2001, 50(7): 1334-1339. doi: 10.7498/aps.50.1334
[20]	华劲松, 经福谦, 谭华. 一种获得剪切模量压强二阶偏导数G″P的方法. , 2000, 49(12): 2443-2447. doi: 10.7498/aps.49.2443

计量

文章访问数: 5425
PDF下载量: 346
被引次数: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

搜索

留言板