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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

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

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

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    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

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    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]

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

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

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

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

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    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

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  • [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

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计量
  • 文章访问数:  5090
  • PDF下载量:  302
  • 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

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