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First-principles study on elastic properties of hexagonal phase ErAx (A=H, He)

Fan Kai-Min Yang Li Sun Qing-Qiang Dai Yun-Ya Peng Shu-Ming Long Xing-Gui Zhou Xiao-Song Zu Xiao-Tao

First-principles study on elastic properties of hexagonal phase ErAx (A=H, He)

Fan Kai-Min, Yang Li, Sun Qing-Qiang, Dai Yun-Ya, Peng Shu-Ming, Long Xing-Gui, Zhou Xiao-Song, Zu Xiao-Tao
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  • The elastic properties of hexagonal phase ErAx (A=H, He) have been calculated by the first-principles method, where x=0, 0.0313, 0.125, 0.25. Effects of different concentrations of hydrogen and helium on the elastic properties of ErAx systems have been investigated in detail. Results show that the elastic constants, Young's modulus, bulk modulus and shear modulus of ErHx systems increase mainly with increasing hydrogen concentration, whereas, those elastic properties of ErHex systems almost decrease with increasing helium concentration. We have investigated the changes in the charge densities of Er atoms produced by A atoms. It was found that the mechanism for the change of the elastic properties of hexagonal phase ErHx with increasing hydrogen atoms is different from that of ErHex with increasing helium atoms.
    • Funds: Project supported by the National Natural Science Foundation of China (Grant No. 10976007), the Scientific Research Foundation of the Education Department of Sichuan Province, China (Grant No. 11ZB141), and the Founds of Sichuan University of Arts and Science (Grant No. 2012Z008Y).
    [1]

    Peng S M, Yang L, Long X G, Shen H H, Sun Q Q, Zu X T, Gao F 2011 J. Phys. Chem. C 115 25097

    [2]

    Palasyuka T, Tkacza M, Vajdab P 2005 Solid State Commun. 135 226

    [3]

    Plessis P de V du 1976 J. Phys. F: Met. Phys. 6 873

    [4]

    Knapp J A, Browning J F, Bond G M 2009 J. Appl. Phys. 105 053501

    [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]

    Palasyuk T, Tkacz M 2005 Solid State Commun. 133 481

    [7]

    Palasyuk T, Tkacz M 2004 Solid State Commun. 130 219

    [8]

    Grimshaw J A, Spooner F J, Wilson C G, Mcquillan A D 1981 J. Mater. Sci. 16 2855

    [9]

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

    [10]

    Snow C S, Brewer L N, Gelles D S, et al. 2008 J. Nucl. Mater. 374 147

    [11]

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

    [12]

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

    [13]

    Prem M, Krexner G, Pleschiutschnig J 2003 J. Alloys Compd. 356-357 683

    [14]

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

    [15]

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

    [16]

    Fan K M, Yang L, Peng S M, Long X G, Wu Z C, Zu X T 2011 Acta Phys. Sin. 60 076201 (in Chinese) [范开敏, 杨莉, 彭述明, 龙兴贵, 吴仲成, 祖小涛 2011 物理学报 60 076201]

    [17]

    Dai Y Y, Yang L, Peng S M, Long X G, Zhou X S, Zu X T 2012 Acta Phys. Sin. 61 108801 (in Chinese) [代云雅, 杨莉, 彭述明, 龙兴贵, 周晓松, 祖小涛 2012 物理学报 61 108801]

    [18]

    Ao B Y, Wang X L, Chen P H, Shi P, Hu W Y, Yang J Y 2010 Acta Phys. Sin. 59 4818 (in Chinese) [敖冰云, 汪小林, 陈丕恒, 史鹏, 胡望宇, 杨剑瑜 2010 物理学报 59 4818]

    [19]

    Zhou H B, Liu Y L, Jin S, Zhang Y, Luo G N, Lu G H 2010 Nucl. Fusion 50 115010

    [20]

    Zhang L, Shu X L, Jin S, Zhang Y, Lu G H 2010 J. Phys.: Condens. Matter 22 375401

    [21]

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

    [22]

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

    [23]

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

    [24]

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

    [25]

    Li D H, Su W J, Zhu X L 2012 Acta Phys. Sin. 61 023103 (in Chinese) [李德华, 苏文晋, 朱晓玲 2012 物理学报 61 023103]

    [26]

    Wu Y, Hu W 2007 Eur. Phys. J. B 57 305

    [27]

    Lu G H, Zhang L 2012 Sci. China. Phys. Mech. 55 2305

    [28]

    Xu X W, Hu L, Yu X, Lu Z M, Fan Y, Li Y X, Tang C C 2011 Chin. Phys. B 20 126201

    [29]

    Xu G L, Chen J D, Xia Y Z, Liu X F, Liu Y F, Zhang X Z 2009 Chin. Phys. Lett. 26 056201

    [30]

    Hu X L, Zhang Y, Lu G H, Wang T M, Xiao P H, Yin P G, Xu H B 2009 Intermetallics 17 358

    [31]

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

    [32]

    Blöchl P E 1994 Phys. Rev. B 50 17953

    [33]

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

    [34]

    Voigt W 1928 Lehrburch der Kristallphysik (Leipzig: Teubner Press)

    [35]

    Hill R1952 Proc. Phys. Soc. London 65 350

    [36]

    Reuss A, Angew Z 1929 Math. Mech. 9 49

    [37]

    Wu Z J, Zhao E J, Xiang H P, Hao X F, Liu X J, Meng J 2007 Phys. Rev. B 76 054115

    [38]

    Barrett C S, Massalski T B 1980 Structure of Metals, 3rd ed. (New York: Pergamon Press) 629

    [39]

    Brandes E A 1983 Smithells Metals Reference Book, 6th ed. (London: London Press) 5-15

    [40]

    Tománek D, Sun Z 1991 Phys. Rev. B 43 4699

  • [1]

    Peng S M, Yang L, Long X G, Shen H H, Sun Q Q, Zu X T, Gao F 2011 J. Phys. Chem. C 115 25097

    [2]

    Palasyuka T, Tkacza M, Vajdab P 2005 Solid State Commun. 135 226

    [3]

    Plessis P de V du 1976 J. Phys. F: Met. Phys. 6 873

    [4]

    Knapp J A, Browning J F, Bond G M 2009 J. Appl. Phys. 105 053501

    [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]

    Palasyuk T, Tkacz M 2005 Solid State Commun. 133 481

    [7]

    Palasyuk T, Tkacz M 2004 Solid State Commun. 130 219

    [8]

    Grimshaw J A, Spooner F J, Wilson C G, Mcquillan A D 1981 J. Mater. Sci. 16 2855

    [9]

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

    [10]

    Snow C S, Brewer L N, Gelles D S, et al. 2008 J. Nucl. Mater. 374 147

    [11]

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

    [12]

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

    [13]

    Prem M, Krexner G, Pleschiutschnig J 2003 J. Alloys Compd. 356-357 683

    [14]

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

    [15]

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

    [16]

    Fan K M, Yang L, Peng S M, Long X G, Wu Z C, Zu X T 2011 Acta Phys. Sin. 60 076201 (in Chinese) [范开敏, 杨莉, 彭述明, 龙兴贵, 吴仲成, 祖小涛 2011 物理学报 60 076201]

    [17]

    Dai Y Y, Yang L, Peng S M, Long X G, Zhou X S, Zu X T 2012 Acta Phys. Sin. 61 108801 (in Chinese) [代云雅, 杨莉, 彭述明, 龙兴贵, 周晓松, 祖小涛 2012 物理学报 61 108801]

    [18]

    Ao B Y, Wang X L, Chen P H, Shi P, Hu W Y, Yang J Y 2010 Acta Phys. Sin. 59 4818 (in Chinese) [敖冰云, 汪小林, 陈丕恒, 史鹏, 胡望宇, 杨剑瑜 2010 物理学报 59 4818]

    [19]

    Zhou H B, Liu Y L, Jin S, Zhang Y, Luo G N, Lu G H 2010 Nucl. Fusion 50 115010

    [20]

    Zhang L, Shu X L, Jin S, Zhang Y, Lu G H 2010 J. Phys.: Condens. Matter 22 375401

    [21]

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

    [22]

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

    [23]

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

    [24]

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

    [25]

    Li D H, Su W J, Zhu X L 2012 Acta Phys. Sin. 61 023103 (in Chinese) [李德华, 苏文晋, 朱晓玲 2012 物理学报 61 023103]

    [26]

    Wu Y, Hu W 2007 Eur. Phys. J. B 57 305

    [27]

    Lu G H, Zhang L 2012 Sci. China. Phys. Mech. 55 2305

    [28]

    Xu X W, Hu L, Yu X, Lu Z M, Fan Y, Li Y X, Tang C C 2011 Chin. Phys. B 20 126201

    [29]

    Xu G L, Chen J D, Xia Y Z, Liu X F, Liu Y F, Zhang X Z 2009 Chin. Phys. Lett. 26 056201

    [30]

    Hu X L, Zhang Y, Lu G H, Wang T M, Xiao P H, Yin P G, Xu H B 2009 Intermetallics 17 358

    [31]

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

    [32]

    Blöchl P E 1994 Phys. Rev. B 50 17953

    [33]

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

    [34]

    Voigt W 1928 Lehrburch der Kristallphysik (Leipzig: Teubner Press)

    [35]

    Hill R1952 Proc. Phys. Soc. London 65 350

    [36]

    Reuss A, Angew Z 1929 Math. Mech. 9 49

    [37]

    Wu Z J, Zhao E J, Xiang H P, Hao X F, Liu X J, Meng J 2007 Phys. Rev. B 76 054115

    [38]

    Barrett C S, Massalski T B 1980 Structure of Metals, 3rd ed. (New York: Pergamon Press) 629

    [39]

    Brandes E A 1983 Smithells Metals Reference Book, 6th ed. (London: London Press) 5-15

    [40]

    Tománek D, Sun Z 1991 Phys. Rev. B 43 4699

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Publishing process
  • Received Date:  26 November 2012
  • Accepted Date:  30 January 2013
  • Published Online:  05 June 2013

First-principles study on elastic properties of hexagonal phase ErAx (A=H, He)

  • 1. School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu 610054, China;
  • 2. Department of Physics and Engineering Technology, Sichuan University of Arts and Science, Dazhou 635000, China;
  • 3. School of Science of Huaihai Institute of Technology, Lianyungang 222005, China;
  • 4. Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900, China
Fund Project:  Project supported by the National Natural Science Foundation of China (Grant No. 10976007), the Scientific Research Foundation of the Education Department of Sichuan Province, China (Grant No. 11ZB141), and the Founds of Sichuan University of Arts and Science (Grant No. 2012Z008Y).

Abstract: The elastic properties of hexagonal phase ErAx (A=H, He) have been calculated by the first-principles method, where x=0, 0.0313, 0.125, 0.25. Effects of different concentrations of hydrogen and helium on the elastic properties of ErAx systems have been investigated in detail. Results show that the elastic constants, Young's modulus, bulk modulus and shear modulus of ErHx systems increase mainly with increasing hydrogen concentration, whereas, those elastic properties of ErHex systems almost decrease with increasing helium concentration. We have investigated the changes in the charge densities of Er atoms produced by A atoms. It was found that the mechanism for the change of the elastic properties of hexagonal phase ErHx with increasing hydrogen atoms is different from that of ErHex with increasing helium atoms.

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