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第一性原理计算α-ScDx(D=H,He)的弹性常数

范开敏 杨莉 彭述明 龙兴贵 吴仲成 祖小涛

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第一性原理计算α-ScDx(D=H,He)的弹性常数

范开敏, 杨莉, 彭述明, 龙兴贵, 吴仲成, 祖小涛

First-principles calculation for elastic constantsof α-ScDx(D=H, He)

Fan Kai-Min, Yang Li, Peng Shu-Ming, Long Xing-Gui, Wu Zhong-Cheng, Zu Xiao-Tao
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  • 本文采用第一性原理方法研究了α相钪氢化合物(α-ScH x )和α相钪氦化合物(α-ScHe x )的弹性常数,其中x=0,1/4,1/8,1/32表示H原子和He原子在α-ScDx(D=H,He)中的浓度.研究结果表明,对于钪,氢和氦对晶体的弹性性质的影响截然不同.钪氢化合物晶体的弹性常数基本上随着晶体中氢的浓度增加而增加,这跟实验测量得出的结论一致;然而,钪氦化合物体系的弹性常数几乎随着氦浓度的
    The elastic constants of α-ScH x (x=0, 1/4, 1/8, 1/32) and α-ScHe x (x=0, 1/4, 1/8, 1/32) are studied by the first-principles method. It is found that the addition of hydrogen to the scandium has an effect greatly different from the addition of helium to this rare-earth metal. The elastic constants of the α-ScH x system almost increase with hydrogen concentration increasing, which is in agreement with the experimental observation. Whereas, in the case of α-ScHe x system, the elastic constants almost decrease with the increase of helium concentration.
    • 基金项目: 国家自然科学基金-中国工程物理研究院联合基金(批准号:10976007),中央高校基本科研业务费专项资金(批准号:ZYGX2009J040)和四川文理学院院级资金(批准号:2010A03Z)资助的课题.
    [1]

    Zhou J J, Chen Y G, Wu C L, Zheng X, Fang Y C, Gao T 2009 Acta Phys. Sin. 58 4853 (in Chinese) [周晶晶、陈云贵、吴朝玲、郑 欣、房玉超、高 涛 2009 物理学报 58 4853]

    [2]

    Mitchell D J, Provo J L 1985 J. Appl. Phys. 57 1855

    [3]

    Wang Y, Chou M Y 1994 Phys. Rev. B 49 13357

    [4]

    Blaschko O, Pleschiutschnig J 1989 Phys. Rev. B 40 5344

    [5]

    Yang L, Peng S M, Long X G, Gao F, Heinisch H L, Kurtz R J, Zu X T 2010 J. Appl. Phys. 107 054903

    [6]

    Prem M, Krexner G, Pleschiutschnig J 2003 Journal of Alloys and Compounds 356-357 683

    [7]

    Blaschko O, Pleschiutschnig J, Glas R, Weinzierl P 1991 Phys. Rev. B 44 9164

    [8]

    Wixom R R, Browning J F, Snow C S, Schultz P A, Jennison D R 2008 J. Appl. Phys. 103 123708

    [9]

    Leisure R G, Schwarz R B, Migliori A, Lei M 1993 Phys. Rev. B 48 1276

    [10]

    Skripov A V, Soloninin A V, Sibirtsev D S, Buzlukov A L, Stepanov A P, Balbach John J, Conradi Mark S, Barnes R G, Hempelmann R 2002 Phys. Rev. 66 054306

    [11]

    Gygax F N, Solt G, Amato A, Anderson I S, Pinkpank M, Schenck A, Udovic T J 2009 Phys. Rev. B 61 168

    [12]

    Garcés J, González R, Vajda P 2009 Phys. Rev. B 79 054113

    [13]

    Burger J P, Daou J N, Lucasson A, Lucasson P, Vajda P, 1985 Z. Phys. Chem. N. F. 143 111

    [14]

    Kwiseon K, Walter R L L, Benjamin S 1996 Phys. Rev. B 53 16310

    [15]

    Mehl M J, Osburn J E, Papaconstantopoulos D A, Klein B M 1990 Phys. Rev. B 41 10311

    [16]

    Mehl M J 1993 Phys. Rev. B 47 2493

    [17]

    Wang S Q, Ye H Q 2002 Phys. Rev. B 66 235111

    [18]

    Wang S Q, Ye H Q 2003 J. Phys.: Condens. Matter 15 5307

    [19]

    Yang L, Peng S M, Long X G, Gao F, Heinisch H L, Kurtz R J, Zu X T, submitted to J. Phys-Condens Mat.

    [20]

    Li D H, Zhu X L, Su W J, Cheng X L 2010 Acta Phys. Sin. 59 2004 (in Chinese) [李德华、朱晓玲、苏文晋、程新路 2010 物理学报 59 2004]

    [21]

    Wang H Y, Zhu W J, Song Z F, Liu S J, Chen X R, He H L 2008 Acta Phys. Sin. 57 3703 (in Chinese) [王海燕、祝文军、宋振飞、刘绍军、陈向荣、贺红亮 2008 物理学报 57 3703]

    [22]

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

    [23]

    Blchl P E 1994 Phys. Rev. B 50 17953

    [24]

    Perdew J P, Chevary J A, Vosko S H, Fiolhais C 1992 Phys. Rev. B 46 6671

    [25]

    Brandes E A, Brook G B 1992 SmithellsMetal Reference Book 7th edn (Oxford: Butterworths) p15

    [26]

    Liu X K, Liu Y, Qian D Z, Zheng Z 2010 Acta Phys. Sin. 59 6450 (in Chinese) [刘显坤、刘 颖、钱达志、郑 洲 2010 物理学报 59 6450]

    [27]

    Li C B, Li M K, Yin D, Liu F Q, Fan X J 2005 Chin. Phys. 14 2287

  • [1]

    Zhou J J, Chen Y G, Wu C L, Zheng X, Fang Y C, Gao T 2009 Acta Phys. Sin. 58 4853 (in Chinese) [周晶晶、陈云贵、吴朝玲、郑 欣、房玉超、高 涛 2009 物理学报 58 4853]

    [2]

    Mitchell D J, Provo J L 1985 J. Appl. Phys. 57 1855

    [3]

    Wang Y, Chou M Y 1994 Phys. Rev. B 49 13357

    [4]

    Blaschko O, Pleschiutschnig J 1989 Phys. Rev. B 40 5344

    [5]

    Yang L, Peng S M, Long X G, Gao F, Heinisch H L, Kurtz R J, Zu X T 2010 J. Appl. Phys. 107 054903

    [6]

    Prem M, Krexner G, Pleschiutschnig J 2003 Journal of Alloys and Compounds 356-357 683

    [7]

    Blaschko O, Pleschiutschnig J, Glas R, Weinzierl P 1991 Phys. Rev. B 44 9164

    [8]

    Wixom R R, Browning J F, Snow C S, Schultz P A, Jennison D R 2008 J. Appl. Phys. 103 123708

    [9]

    Leisure R G, Schwarz R B, Migliori A, Lei M 1993 Phys. Rev. B 48 1276

    [10]

    Skripov A V, Soloninin A V, Sibirtsev D S, Buzlukov A L, Stepanov A P, Balbach John J, Conradi Mark S, Barnes R G, Hempelmann R 2002 Phys. Rev. 66 054306

    [11]

    Gygax F N, Solt G, Amato A, Anderson I S, Pinkpank M, Schenck A, Udovic T J 2009 Phys. Rev. B 61 168

    [12]

    Garcés J, González R, Vajda P 2009 Phys. Rev. B 79 054113

    [13]

    Burger J P, Daou J N, Lucasson A, Lucasson P, Vajda P, 1985 Z. Phys. Chem. N. F. 143 111

    [14]

    Kwiseon K, Walter R L L, Benjamin S 1996 Phys. Rev. B 53 16310

    [15]

    Mehl M J, Osburn J E, Papaconstantopoulos D A, Klein B M 1990 Phys. Rev. B 41 10311

    [16]

    Mehl M J 1993 Phys. Rev. B 47 2493

    [17]

    Wang S Q, Ye H Q 2002 Phys. Rev. B 66 235111

    [18]

    Wang S Q, Ye H Q 2003 J. Phys.: Condens. Matter 15 5307

    [19]

    Yang L, Peng S M, Long X G, Gao F, Heinisch H L, Kurtz R J, Zu X T, submitted to J. Phys-Condens Mat.

    [20]

    Li D H, Zhu X L, Su W J, Cheng X L 2010 Acta Phys. Sin. 59 2004 (in Chinese) [李德华、朱晓玲、苏文晋、程新路 2010 物理学报 59 2004]

    [21]

    Wang H Y, Zhu W J, Song Z F, Liu S J, Chen X R, He H L 2008 Acta Phys. Sin. 57 3703 (in Chinese) [王海燕、祝文军、宋振飞、刘绍军、陈向荣、贺红亮 2008 物理学报 57 3703]

    [22]

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

    [23]

    Blchl P E 1994 Phys. Rev. B 50 17953

    [24]

    Perdew J P, Chevary J A, Vosko S H, Fiolhais C 1992 Phys. Rev. B 46 6671

    [25]

    Brandes E A, Brook G B 1992 SmithellsMetal Reference Book 7th edn (Oxford: Butterworths) p15

    [26]

    Liu X K, Liu Y, Qian D Z, Zheng Z 2010 Acta Phys. Sin. 59 6450 (in Chinese) [刘显坤、刘 颖、钱达志、郑 洲 2010 物理学报 59 6450]

    [27]

    Li C B, Li M K, Yin D, Liu F Q, Fan X J 2005 Chin. Phys. 14 2287

计量
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  • PDF下载量:  847
  • 被引次数: 0
出版历程
  • 收稿日期:  2010-07-31
  • 修回日期:  2010-10-19
  • 刊出日期:  2011-07-15

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