搜索

x

留言板

尊敬的读者、作者、审稿人, 关于本刊的投稿、审稿、编辑和出版的任何问题, 您可以本页添加留言。我们将尽快给您答复。谢谢您的支持!

姓名
邮箱
手机号码
标题
留言内容
验证码

氘、氦及其混合物状态方程第一原理研究

张其黎 张弓木 赵艳红 刘海风

引用本文:
Citation:

氘、氦及其混合物状态方程第一原理研究

张其黎, 张弓木, 赵艳红, 刘海风

Study of the equation of states for deuterium, helium, and their mixture

Zhang Qi-Li, Zhang Gong-Mu, Zhao Yan-Hong, Liu Hai-Feng
PDF
导出引用
  • 利用量子分子动力学方法对氘、氦及其混合物的状态方程进行了研究. 计算了氦在密度0.32-5 g/cm3, 温度1000-50000 K范围内的状态方程, 并与化学模型的结果进行了比较; 同时计算了冲击Hugoniot曲线, 与气炮实验的结果符合得很好. 通过计算对分布函数及态密度, 探讨了氦在高温高压下发生金属-绝缘体转变的机理. 计算了氘在密度0.19-0.84 g/cm3, 温度20-50000 K范围内的状态方程; 并计算了理论Hugoniot状态, 由于没有考虑原子的零点运动, 在低温区, 理论结果比实验值小. 对氘氦混合物的状态方程进行了研究, 计算了温度和密度区间为100-50000 K, 0.19-0.84 g/cm3, 不同混合度下的293个状态点的状态方程. 对线性混合近似进行了考查, 结果表明线性混合近似是一个粗略的近似.
    Equation of states for deuterium, helium, and their mixture is studied by using the quantum molecular dynamics (QMD) method. We calculate the equation of states for helium with density from 0.32 to 5 g/cm3 at temperature from 1000 to 50000 K. Results are compared with the chemical model (CM), at T less than 10000 K, and QMD is in good agreement with the CM. The shock Hugoniot curves are also calculated, and the results are in good agreement with the gas-gun experiment. The mechanism of the metal-insulator transition for helium is studied by computing its pair distribution function and density of states. The equation of states (EOS) for deuterium with density from 0.19 to 0.84 g/cm3 at temperatures from 20 to 50000 K is computed. For deuterium molecule the degree of dissociation is calculated, and the effect of the molecular vibration is accounted for using the EOS model. Theoretical Hugoniot states are also calculated and compared with the results of experiments and other theories; the maximum compressibility of hydrogen is about 4.9, and deuterium 4.4; these agree with the results of most experiments and theories. Due to the zero point motion of atoms being not taken into account, the theoretical results at low temperatures are smaller than those of experiments. The deuterium-helium mixture is studied, and its 293 points of equation of states for various xHe with densities from 0.19 to 0.84 g/cm3 at temperatures from 100 to 50000 K are calculated. The linear mixing approximation (LMA) is checked, and the maximum of the volume distinction is about 7%; the results indicate that LMA is a cursory approximation.
    [1]

    Chabrier G 2007 Astrophys. J. 391 817

    [2]

    Goncharov A F, Hemley R J, Mao H k 2011 J. Chem. Phys. 134 174501

    [3]

    Stixrude L, Jeanloz R 2008 Proc. Natl. Acad. Sci. U.S.A. 105 11071

    [4]

    Mao H K, Hemley R J, Wu Y, Jephcoat A P, Finger L W, Zha C S, Bassett W A 1988 Phys. Rev. Lett. 60 2649

    [5]

    Goncharov A F, Gregoryanz E, Hemley R J, Mao H k 2001 Proc. Natl. Acad. Sci. U.S.A. 98 14234

    [6]

    Loubeyre P, Occelli F, LeToullec R 2002 Nature 416 613

    [7]

    Subramanian N, Goncharov A, Struzhkin V, Somayazulu M, Hemley R 2011 Proc. Natl. Acad. Sci. U.S.A. 108 6014

    [8]

    Nellis W J, Weir S T, Mitchell A C 1999 Phys. Rev. B 59 3434

    [9]

    Gu Y J, Chen Q F, Cai L C, Chen Z Y, Zheng J, Jing F Q 2009 J. Chem. Phys. 130 184506

    [10]

    Knudson M D, Hanson D L, Bailey J E, Hall C A, Asay J R, Deeney C 2004 Phys. Rev. B 69 144209

    [11]

    Knudson M D, Hanson D L, Bailey J E, Hall C A, Asay J R 2003 Phys. Rev. Lett. 90 035505

    [12]

    Knudson M D, Hanson D L, Bailey J E, Hall C A, Asay J R 2001 Phys. Rev. Lett. 87 225501

    [13]

    Boehly T R, Hicks D G., Celliers P M, Collins T J B, Earley R, Eggert J H, Jacobs-Perkins D, Moon S J, Vianello E, Meyerhofer D D, Collins G W 2004 Phys. Plasmas 11 L49

    [14]

    Collins G W, Celliers P M, Da Silva L B, Cauble R, Gold D M, Foord M E, Holmes N C, Hammel B A, Wallace R J, Ng A 2001 Phys.Rev. Lett. 87 165504

    [15]

    Mostovych A N, Chan Y, Lehecha T, Schmit A, Sethian J D 2000 Phys. Rev. Lett. 85 3870

    [16]

    Da Silva L B, Celliers P, Collins G W, Budil K S, Holmes N C, Barbee T W, Jr. Hammel B A, Kilkenny J D, Wallace R J, Ross M, Cauble R 1997 Phys. Rev. Lett. 78 483

    [17]

    Boriskov G V, Bykov A I, II’kaev R I, Selemir V D, Simakov G V, Trunin R F, Urlin V D, Shuikin A N 2005 Phys. Rev. B 71 092104

    [18]

    Hicks D, Boegly T, Celliers P, Eggert J, Moon S, Meyerhofer D, Collins G 2009 Phys. Rev. B 79 014112

    [19]

    Nellis W J, Holmes N C, Mitchell A C, Trainor R J, Governo G K, Ross M, Young D A 1984 Phys. Rev. Lett. 53 1248

    [20]

    Eggert J, Brygoo S, Loubeyre P, Mc Williams R S, Celliers P M, Hicks D G., Boehly T R, Jeanloz R, Collins G W 2008 Phys. Rev. Lett. 100 124503

    [21]

    Chen Q F, Cai L C, Chen D Q, Jing F Q 2004 Physica B 348 299

    [22]

    Ternovoi V Ya, Kvitov S V, Pyalling A A, Filimonov A S, Fortov V E 2004 JETP Lett. 79 6

    [23]

    Gu Y J, Chen Q F, Cai L C, Chen Z Y, Zheng J, Jing F Q 2009 J. Chem. Phys. 130 184506

    [24]

    Brush S G, Sahlin H L, Teller E 1966 J. Chem. Phys. 45 2102

    [25]

    Jones M D, Ceperley D M 1996 Phys. Rev. Lett. 76 4572

    [26]

    Galam S, Hansen J P 1976 Phys. Rev. A 14 816

    [27]

    Liberatore E, Pierleoni C, Ceperley D M 2011 J. Chem. Phys. 134 184505

    [28]

    Ross M, Ree F, Young D 1983 J. Chem. Phys. 79 1487

    [29]

    Jaranek H, Redmer R 2000 J. Chem. Phys. 112 3780

    [30]

    Kerley G I 2003 Sandia National Laboratories Technical Report No. SAND 2003-3613

    [31]

    Nagara H, Nakamura T 1992 Phys. Rev. Lett. 68 2468

    [32]

    Städele M, Martin R M 2000 Phys. Rev. Lett. 84 6070

    [33]

    Pickard C J, Needs R J 2007 Nature Phys. 3 473

    [34]

    Zhang L J, Niu Y L, Cui T, Li Y, Wang Y, Ma Y M, He Z, Zou G T 2006 J. Phys. Condens. Matter 18 9917

    [35]

    Desjarlais M 2003 Phys. Rev. B 68 064204

    [36]

    Militzer B 2006 Phys. Rev. Lett. 97 175501

    [37]

    Holst B, Redmer R, Desjarlais M 2008 Phys. Rev. B 77 184201

    [38]

    Caillabet L, Mazevet S, Loubeyre P 2011 Phys. Rev. B 83 094101

    [39]

    Morales M A, Benedict L X, Clark D S, Schwegler E, Tamblyn I, Bonev S A, Correa A A, Haan S W 2012 High Energy Density Phys. 8 5

    [40]

    Wang C, He X T, Zhang P 2012 Physics 41 462 (in Chinese) [王聪, 贺贤土, 张平 2012 物理 41 462]

    [41]

    Ceperley D M, Alder B J 1987 Phys. Rev. B 36 2092

    [42]

    Natoli V, Martin R M, Ceperley D M 1993 Phys. Rev. Lett. 70 1952

    [43]

    Militzer B, Ceperley D 2000 Phys. Rev. Lett. 85 1890

    [44]

    Khairallah S, Shumway J, Draeger E 2011 arXiv:1108.1711

    [45]

    Filinov V, Levashov P, Bonitz M, Fortov V 2005 Plasma Phys. Rep. 31 700

    [46]

    Morales M A 2009 Ph. D. Thesis (University of Illinois at Urbana-Champaign) (In United States of America)

    [47]

    Cui T, Zou G T 1998 Chin. Phys. Lett. 15 287

    [48]

    Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169

    [49]

    Kresse G, Joubert D 1999 Phys. Rev. B 59 1758

    [50]

    Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865

    [51]

    Aziz R A, Slaman M J 1991 J. Chem. Phys. 94 8047

    [52]

    Sano T, Ozaki N, Sakaiya T, Shigemori K, Ikoma M, Kimura T, Miyanishi K, Endo T, Shiroshita A, Takahashi H 2011 Phys. Rev. B 83 054117

    [53]

    Dick R, Kerley G 1980 J. Chem. Phys. 73 5264

    [54]

    Nellis W, Mitchell A, McCandless P, Erskine D, Weir S 1992 Phys. Rev. Lett. 68 2937

  • [1]

    Chabrier G 2007 Astrophys. J. 391 817

    [2]

    Goncharov A F, Hemley R J, Mao H k 2011 J. Chem. Phys. 134 174501

    [3]

    Stixrude L, Jeanloz R 2008 Proc. Natl. Acad. Sci. U.S.A. 105 11071

    [4]

    Mao H K, Hemley R J, Wu Y, Jephcoat A P, Finger L W, Zha C S, Bassett W A 1988 Phys. Rev. Lett. 60 2649

    [5]

    Goncharov A F, Gregoryanz E, Hemley R J, Mao H k 2001 Proc. Natl. Acad. Sci. U.S.A. 98 14234

    [6]

    Loubeyre P, Occelli F, LeToullec R 2002 Nature 416 613

    [7]

    Subramanian N, Goncharov A, Struzhkin V, Somayazulu M, Hemley R 2011 Proc. Natl. Acad. Sci. U.S.A. 108 6014

    [8]

    Nellis W J, Weir S T, Mitchell A C 1999 Phys. Rev. B 59 3434

    [9]

    Gu Y J, Chen Q F, Cai L C, Chen Z Y, Zheng J, Jing F Q 2009 J. Chem. Phys. 130 184506

    [10]

    Knudson M D, Hanson D L, Bailey J E, Hall C A, Asay J R, Deeney C 2004 Phys. Rev. B 69 144209

    [11]

    Knudson M D, Hanson D L, Bailey J E, Hall C A, Asay J R 2003 Phys. Rev. Lett. 90 035505

    [12]

    Knudson M D, Hanson D L, Bailey J E, Hall C A, Asay J R 2001 Phys. Rev. Lett. 87 225501

    [13]

    Boehly T R, Hicks D G., Celliers P M, Collins T J B, Earley R, Eggert J H, Jacobs-Perkins D, Moon S J, Vianello E, Meyerhofer D D, Collins G W 2004 Phys. Plasmas 11 L49

    [14]

    Collins G W, Celliers P M, Da Silva L B, Cauble R, Gold D M, Foord M E, Holmes N C, Hammel B A, Wallace R J, Ng A 2001 Phys.Rev. Lett. 87 165504

    [15]

    Mostovych A N, Chan Y, Lehecha T, Schmit A, Sethian J D 2000 Phys. Rev. Lett. 85 3870

    [16]

    Da Silva L B, Celliers P, Collins G W, Budil K S, Holmes N C, Barbee T W, Jr. Hammel B A, Kilkenny J D, Wallace R J, Ross M, Cauble R 1997 Phys. Rev. Lett. 78 483

    [17]

    Boriskov G V, Bykov A I, II’kaev R I, Selemir V D, Simakov G V, Trunin R F, Urlin V D, Shuikin A N 2005 Phys. Rev. B 71 092104

    [18]

    Hicks D, Boegly T, Celliers P, Eggert J, Moon S, Meyerhofer D, Collins G 2009 Phys. Rev. B 79 014112

    [19]

    Nellis W J, Holmes N C, Mitchell A C, Trainor R J, Governo G K, Ross M, Young D A 1984 Phys. Rev. Lett. 53 1248

    [20]

    Eggert J, Brygoo S, Loubeyre P, Mc Williams R S, Celliers P M, Hicks D G., Boehly T R, Jeanloz R, Collins G W 2008 Phys. Rev. Lett. 100 124503

    [21]

    Chen Q F, Cai L C, Chen D Q, Jing F Q 2004 Physica B 348 299

    [22]

    Ternovoi V Ya, Kvitov S V, Pyalling A A, Filimonov A S, Fortov V E 2004 JETP Lett. 79 6

    [23]

    Gu Y J, Chen Q F, Cai L C, Chen Z Y, Zheng J, Jing F Q 2009 J. Chem. Phys. 130 184506

    [24]

    Brush S G, Sahlin H L, Teller E 1966 J. Chem. Phys. 45 2102

    [25]

    Jones M D, Ceperley D M 1996 Phys. Rev. Lett. 76 4572

    [26]

    Galam S, Hansen J P 1976 Phys. Rev. A 14 816

    [27]

    Liberatore E, Pierleoni C, Ceperley D M 2011 J. Chem. Phys. 134 184505

    [28]

    Ross M, Ree F, Young D 1983 J. Chem. Phys. 79 1487

    [29]

    Jaranek H, Redmer R 2000 J. Chem. Phys. 112 3780

    [30]

    Kerley G I 2003 Sandia National Laboratories Technical Report No. SAND 2003-3613

    [31]

    Nagara H, Nakamura T 1992 Phys. Rev. Lett. 68 2468

    [32]

    Städele M, Martin R M 2000 Phys. Rev. Lett. 84 6070

    [33]

    Pickard C J, Needs R J 2007 Nature Phys. 3 473

    [34]

    Zhang L J, Niu Y L, Cui T, Li Y, Wang Y, Ma Y M, He Z, Zou G T 2006 J. Phys. Condens. Matter 18 9917

    [35]

    Desjarlais M 2003 Phys. Rev. B 68 064204

    [36]

    Militzer B 2006 Phys. Rev. Lett. 97 175501

    [37]

    Holst B, Redmer R, Desjarlais M 2008 Phys. Rev. B 77 184201

    [38]

    Caillabet L, Mazevet S, Loubeyre P 2011 Phys. Rev. B 83 094101

    [39]

    Morales M A, Benedict L X, Clark D S, Schwegler E, Tamblyn I, Bonev S A, Correa A A, Haan S W 2012 High Energy Density Phys. 8 5

    [40]

    Wang C, He X T, Zhang P 2012 Physics 41 462 (in Chinese) [王聪, 贺贤土, 张平 2012 物理 41 462]

    [41]

    Ceperley D M, Alder B J 1987 Phys. Rev. B 36 2092

    [42]

    Natoli V, Martin R M, Ceperley D M 1993 Phys. Rev. Lett. 70 1952

    [43]

    Militzer B, Ceperley D 2000 Phys. Rev. Lett. 85 1890

    [44]

    Khairallah S, Shumway J, Draeger E 2011 arXiv:1108.1711

    [45]

    Filinov V, Levashov P, Bonitz M, Fortov V 2005 Plasma Phys. Rep. 31 700

    [46]

    Morales M A 2009 Ph. D. Thesis (University of Illinois at Urbana-Champaign) (In United States of America)

    [47]

    Cui T, Zou G T 1998 Chin. Phys. Lett. 15 287

    [48]

    Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169

    [49]

    Kresse G, Joubert D 1999 Phys. Rev. B 59 1758

    [50]

    Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865

    [51]

    Aziz R A, Slaman M J 1991 J. Chem. Phys. 94 8047

    [52]

    Sano T, Ozaki N, Sakaiya T, Shigemori K, Ikoma M, Kimura T, Miyanishi K, Endo T, Shiroshita A, Takahashi H 2011 Phys. Rev. B 83 054117

    [53]

    Dick R, Kerley G 1980 J. Chem. Phys. 73 5264

    [54]

    Nellis W, Mitchell A, McCandless P, Erskine D, Weir S 1992 Phys. Rev. Lett. 68 2937

  • [1] 秦梦飞, 王英敏, 张红玉, 孙继忠. 〈100〉间隙型位错环在纯钨及含氦杂质钨(010)表面下运动行为的分子动力学模拟. 物理学报, 2023, 72(24): 245204. doi: 10.7498/aps.72.20230651
    [2] 田宝贤, 王钊, 胡凤明, 高智星, 班晓娜, 李静. “天光一号”驱动的聚苯乙烯高压状态方程测量. 物理学报, 2021, 70(19): 196401. doi: 10.7498/aps.70.20210240
    [3] 汤文辉, 徐彬彬, 冉宪文, 徐志宏. 高温等离子体的状态方程及其热力学性质. 物理学报, 2017, 66(3): 030505. doi: 10.7498/aps.66.030505
    [4] 周洪强, 于明, 孙海权, 何安民, 陈大伟, 张凤国, 王裴, 邵建立. 混合物状态方程的计算. 物理学报, 2015, 64(6): 064702. doi: 10.7498/aps.64.064702
    [5] 张宝玲, 宋小勇, 侯氢, 汪俊. 高密度氦相变的分子动力学研究. 物理学报, 2015, 64(1): 016202. doi: 10.7498/aps.64.016202
    [6] 贾果, 黄秀光, 谢志勇, 叶君建, 方智恒, 舒桦, 孟祥富, 周华珍, 傅思祖. 液氘状态方程实验数据测量. 物理学报, 2015, 64(16): 166401. doi: 10.7498/aps.64.166401
    [7] 王欣欣, 张颖, 周洪波, 王金龙. 铌对钨中氦行为影响的第一性原理研究. 物理学报, 2014, 63(4): 046103. doi: 10.7498/aps.63.046103
    [8] 韩勇, 龙新平, 郭向利. 一种简化维里型状态方程预测高温甲烷PVT关系. 物理学报, 2014, 63(15): 150505. doi: 10.7498/aps.63.150505
    [9] 姜少宁, 万发荣, 龙毅, 刘传歆, 詹倩, 大貫惣明. 氦、氘对纯铁辐照缺陷的影响. 物理学报, 2013, 62(16): 166801. doi: 10.7498/aps.62.166801
    [10] 袁都奇. Fermi气体在势阱中的最大囚禁范围与状态方程. 物理学报, 2011, 60(6): 060509. doi: 10.7498/aps.60.060509
    [11] 陈敏. 分子动力学方法研究金属Ti中He小团簇的迁移. 物理学报, 2011, 60(12): 126602. doi: 10.7498/aps.60.126602
    [12] 宋萍, 蔡灵仓. Grüneisen系数与铝的高温高压状态方程. 物理学报, 2009, 58(3): 1879-1884. doi: 10.7498/aps.58.1879
    [13] 张 超, 孙久勋, 田荣刚, 邹世勇. 氮化硅α,β和γ相的解析状态方程和热物理性质. 物理学报, 2007, 56(10): 5969-5973. doi: 10.7498/aps.56.5969
    [14] 过增元, 曹炳阳, 朱宏晔, 张清光. 声子气的状态方程和声子气运动的守恒方程. 物理学报, 2007, 56(6): 3306-3312. doi: 10.7498/aps.56.3306
    [15] 李 宏, 张永强, 程 杰, 王鹿霞, 刘德胜. 飞秒激光控制的量子分子动力学研究——多维三能级系统. 物理学报, 2007, 56(6): 3589-3595. doi: 10.7498/aps.56.3589
    [16] 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. 物理学报, 2007, 56(3): 1318-1324. doi: 10.7498/aps.56.1318
    [17] 田春玲, 刘福生, 蔡灵仓, 经福谦. 多体相互作用对高压固氦状态方程的影响. 物理学报, 2006, 55(2): 764-769. doi: 10.7498/aps.55.764
    [18] 郑思孝, 罗顺忠, 刘仲阳, 龙兴贵, 王培禄, 彭述明, 廖小东, 刘 宁. 纳米晶钛膜中氦注入的保持剂量. 物理学报, 2004, 53(2): 555-560. doi: 10.7498/aps.53.555
    [19] 田春玲, 刘福生, 蔡灵仓, 经福谦. 四体相互作用对固氦压缩特性的贡献. 物理学报, 2003, 52(5): 1218-1221. doi: 10.7498/aps.52.1218
    [20] 黄秀光, 罗平庆, 傅思祖, 顾援, 马民勋, 吴江, 何钜华. 一种激光驱动高压状态方程绝对测量方法的探索. 物理学报, 2002, 51(2): 337-341. doi: 10.7498/aps.51.337
计量
  • 文章访问数:  5018
  • PDF下载量:  299
  • 被引次数: 0
出版历程
  • 收稿日期:  2014-10-09
  • 修回日期:  2014-11-04
  • 刊出日期:  2015-05-05

/

返回文章
返回