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5种金属高压熔化曲线的理论计算

辛杰 向士凯 蔡灵仓

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5种金属高压熔化曲线的理论计算

辛杰, 向士凯, 蔡灵仓

Theoretical calculations of high-pressure melting curves of five metals

Xin Jie, Xiang Shi-Kai, Cai Ling-Cang
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  • 利用从头算法确定了基于对势的平均场模型中的未知势参数, 从而确定了势函数, 然后利用得到的势函数构建平均场, 进一步计算了5种金属材料 Al, Cu, Ni, Na, K在熔点处原子振动的自由体积. 计算的结果表明, 熔化曲线上原子振动的自由体积与原子晶胞体积之比是常数这一假设并不普遍适用; 对该假设修正后可以比较准确地计算材料的熔化曲线.
    Ab-initio calculation method is employed to determine the potential functions and the unknown parameters in pair-potential-based mean filed model for metals. Using the mean fields constructed from the potential functions, the vibration free volumes of atoms of metals Al, Cu, Ni, Na, and K at melting points are evaluated. The results indicate that the widely used hypothesis that the ratio of vibration free volume to the primitive cell volume of atoms in melting curve is a constant, is not correct. We provide a ratio model which can be usd to obtain much more accurate results of melting curve.
    • 基金项目: 国家自然科学基金青年科学基金(批准号:10904133)、国防基础科研计划(批准号: A1520070078)和中国工程物理研究院科学技术发展基金(批准号: 2010A0101001)资助的课题.
    • Funds: Project supported by the Young Scientists Fund of the National Natural Science Foundation of China (Grant No. 10904133), the National Defense Basic Scientific Research Program of China (Grant No. A1520070078), and the Science and Technology Development Foundation of China Academy of Engineering Physics (Grant No. 2010A0101001).
    [1]

    Errandonea D, Somayazulu M, Hausermann D, Mao H K 2003 J. Phys.: Condens Matter 15 7635

    [2]

    Dewaele A, Mezouar M, Guignot N, Loubeyre P 2010 Phys. Rev. Lett. 104 255701

    [3]

    Dai C D, Hu J B, Tan H 2009 J. Appl. Phys. 106 043519

    [4]

    Partouche S D, Pelissier J L, Abeyta F G 2005 J. Appl. Phys. 97 2178

    [5]

    Ross M, Boehler R, Japel S 2006 J. Phys. Chem. Solids 67 2178

    [6]

    Alfè D 2009 Phys. Rev. B 79 060101

    [7]

    Bouchet J, Bottin F, Jomard G, Zérah G 2009 Phys. Rev. B 80 094102

    [8]

    Vocadlo L, Alfè D 2002 Phys. Rev. B 65 214105

    [9]

    Wang Y, Ahuja R, Johansson B 2001 Phys. Rev. B 65 014104

    [10]

    Ji G F, Zhang Y L, Cui H L, Li X F, Zhao F, Meng C M, Song Z F 2009 Acta Phys. Sin. 58 4103 (in Chinese) [姬广富, 张艳丽, 崔红玲, 李晓凤, 赵峰, 孟川民, 宋振飞 2009 物理学报 58 4103]

    [11]

    Cazorla C, Gillan M J 2007 J. Chem. Phys. 126 194502

    [12]

    Lindemann F A 1910 Phys. Z. 11 609

    [13]

    Ross M 1969 Phys. Rev. 184 233

    [14]

    Burakovsky L, Preston D L, Silbar R R 2000 Phys. Rev. B 61 15011

    [15]

    Chen D Q, Li M S, Cai L C 2001 Chin. J. High Pressure Phys. 15 81 (in Chinese) [陈栋泉, 李茂生, 蔡灵仓 2001 高压物理学报 15 81]

    [16]

    Martin C J, O’Connor D A 1977 Solid State Phys. 10 3521

    [17]

    Luo S N, Strachan A, Swift D C 2005 J. Chem. Phys. 122 194709

    [18]

    Xiang S K, Cai L C, Jing F Q, Wang S J 2005 Phys. Rev. B 72 184102

    [19]

    Xiang S K, Cai L C, Jing F Q, Wang S J 2004 Phys. Rev. B 70 174102

    [20]

    Xiang S K, Cai L C, Jing F Q, Wang S J 2005 Chin. Phys. Lett. 22 424

    [21]

    Rose J H, Smith J R, Guinea F, Ferrante J 1984 Phys. Rev. B 29 2963

    [22]

    Birch F 1978 J. Geophys. Res. 83 1257

    [23]

    Dugdal J S, MacDonald D K C 1953 Phys. Rev. 89 832

    [24]

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

    [25]

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

    [26]

    Blöchl P E 1994 Phys. Rev. B 50 17953

    [27]

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

    [28]

    Hänström A, Lazor P 2000 J. Alloy. Compd. 305 209

    [29]

    Boehler R, Ross M 1997 Earth Planet Sci. Lett. 153 223

    [30]

    Mirward P W, Kennedy G C 1979 J. Geophys. Res. 84 6750

    [31]

    Belonoshko A B, Ahuja R, Eriksson O 2000 Phys. Rev. B 61 3838

    [32]

    Zhang L Y, Dai C D, Xu C H, Tan H 2005 Chin. J. High Pressure Phys. 19 365 (in Chinese) [张凌云, 戴诚达, 许灿华, 谭华 2005 高压物理学报 19 365]

    [33]

    Lazor P 1994 Ph. D. Dissertation (Uppsala: Uppsala University)

    [34]

    Zha C S, Boehler R 1985 Phys. Rev. B 31 3199

    [35]

    Gregoryanz E, Degtyareva O, Somayazulu M, Hemley R J, Mao H K 2005 Phys. Rev. Lett. 94 185502

    [36]

    Japel S, Schwager B, Boehler R, Ross M 2005 Phys. Rev. Lett. 95 167801

    [37]

    Wang Z W, Lazor P, Saxena S K 2001 Physica B 293 408

    [38]

    Kechin V V 2001 Phys. Rev. B 65 052102

  • [1]

    Errandonea D, Somayazulu M, Hausermann D, Mao H K 2003 J. Phys.: Condens Matter 15 7635

    [2]

    Dewaele A, Mezouar M, Guignot N, Loubeyre P 2010 Phys. Rev. Lett. 104 255701

    [3]

    Dai C D, Hu J B, Tan H 2009 J. Appl. Phys. 106 043519

    [4]

    Partouche S D, Pelissier J L, Abeyta F G 2005 J. Appl. Phys. 97 2178

    [5]

    Ross M, Boehler R, Japel S 2006 J. Phys. Chem. Solids 67 2178

    [6]

    Alfè D 2009 Phys. Rev. B 79 060101

    [7]

    Bouchet J, Bottin F, Jomard G, Zérah G 2009 Phys. Rev. B 80 094102

    [8]

    Vocadlo L, Alfè D 2002 Phys. Rev. B 65 214105

    [9]

    Wang Y, Ahuja R, Johansson B 2001 Phys. Rev. B 65 014104

    [10]

    Ji G F, Zhang Y L, Cui H L, Li X F, Zhao F, Meng C M, Song Z F 2009 Acta Phys. Sin. 58 4103 (in Chinese) [姬广富, 张艳丽, 崔红玲, 李晓凤, 赵峰, 孟川民, 宋振飞 2009 物理学报 58 4103]

    [11]

    Cazorla C, Gillan M J 2007 J. Chem. Phys. 126 194502

    [12]

    Lindemann F A 1910 Phys. Z. 11 609

    [13]

    Ross M 1969 Phys. Rev. 184 233

    [14]

    Burakovsky L, Preston D L, Silbar R R 2000 Phys. Rev. B 61 15011

    [15]

    Chen D Q, Li M S, Cai L C 2001 Chin. J. High Pressure Phys. 15 81 (in Chinese) [陈栋泉, 李茂生, 蔡灵仓 2001 高压物理学报 15 81]

    [16]

    Martin C J, O’Connor D A 1977 Solid State Phys. 10 3521

    [17]

    Luo S N, Strachan A, Swift D C 2005 J. Chem. Phys. 122 194709

    [18]

    Xiang S K, Cai L C, Jing F Q, Wang S J 2005 Phys. Rev. B 72 184102

    [19]

    Xiang S K, Cai L C, Jing F Q, Wang S J 2004 Phys. Rev. B 70 174102

    [20]

    Xiang S K, Cai L C, Jing F Q, Wang S J 2005 Chin. Phys. Lett. 22 424

    [21]

    Rose J H, Smith J R, Guinea F, Ferrante J 1984 Phys. Rev. B 29 2963

    [22]

    Birch F 1978 J. Geophys. Res. 83 1257

    [23]

    Dugdal J S, MacDonald D K C 1953 Phys. Rev. 89 832

    [24]

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

    [25]

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

    [26]

    Blöchl P E 1994 Phys. Rev. B 50 17953

    [27]

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

    [28]

    Hänström A, Lazor P 2000 J. Alloy. Compd. 305 209

    [29]

    Boehler R, Ross M 1997 Earth Planet Sci. Lett. 153 223

    [30]

    Mirward P W, Kennedy G C 1979 J. Geophys. Res. 84 6750

    [31]

    Belonoshko A B, Ahuja R, Eriksson O 2000 Phys. Rev. B 61 3838

    [32]

    Zhang L Y, Dai C D, Xu C H, Tan H 2005 Chin. J. High Pressure Phys. 19 365 (in Chinese) [张凌云, 戴诚达, 许灿华, 谭华 2005 高压物理学报 19 365]

    [33]

    Lazor P 1994 Ph. D. Dissertation (Uppsala: Uppsala University)

    [34]

    Zha C S, Boehler R 1985 Phys. Rev. B 31 3199

    [35]

    Gregoryanz E, Degtyareva O, Somayazulu M, Hemley R J, Mao H K 2005 Phys. Rev. Lett. 94 185502

    [36]

    Japel S, Schwager B, Boehler R, Ross M 2005 Phys. Rev. Lett. 95 167801

    [37]

    Wang Z W, Lazor P, Saxena S K 2001 Physica B 293 408

    [38]

    Kechin V V 2001 Phys. Rev. B 65 052102

计量
  • 文章访问数:  6049
  • PDF下载量:  599
  • 被引次数: 0
出版历程
  • 收稿日期:  2011-02-19
  • 修回日期:  2011-03-23
  • 刊出日期:  2012-01-05

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