First-principles calculation for mechanical properties of metal dihydrides

Dai Yun-Ya; Yang Li; Peng Shu-Ming; Long Xing-Gui; Zhou Xiao-Song; Zu Xiao-Tao

doi:10.7498/aps.61.108801

Abstract

The mechanical properties of MH2 (M= La, Nd, Gd, Tb, Y, Dy, Ho, Er, Lu, Sc, Ti, Zr, Hf) are studied by the first-principles calculations. The results show that the fluorite structures of MH2 (M= La, Nd, Gd, Tb, Y, Dy, Ho, Er, Lu, Sc) are stable at low temperatures. Their bulk moduli, shear moduli and Young's moduli increase in the order of LaH2, NdH2, GdH2, TbH2, YH2, DyH2, HoH2, ErH2, LuH2 and ScH2. However, the cubic phases of MH2 (M= Ti, Zr, Hf) are unstable at low temperatures. According to the densities of states and charge densities of TbH2, ErH2, TiH2 and HfH2, it can be found that the stabilities of metal dihydrides depend on the interaction between metal and hydrogen atoms.

Keywords:

Authors and contacts

1.
Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, China;
2.
Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900, China
Funds: Project supported by the National Natural Science Foundation of China (Grant No. 10976007) and the Fundamental Research Funds for the Central Universities (Grant No. ZYGX2009J040).

References

[1]	Weast R C, Astle M J, Beyer W H 1983 CRC Handbook of Chemistry and Physics (64th Ed.) (Boca Raton, FL: CRC Press)
[2]	Billur S, Farida L D, Michael H 2007 Int. J. Hydrogen Energy 32 1121
[3]	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 60 076201]
[4]	Setoyama D, Matsunaga J J, Muta H 2004 J. Alloys Compd. 385 156
[5]	Ito M, Setoyama D, Matsunaga J J 2005 J. Alloys Compd. 394 58
[6]	Setoyama D, Matsunaga J J, Muta H 2004 J. Alloys Compd. 381 215
[7]	Setoyama D, Ito M, Matsunaga J J 2005 J. Alloys Compd. 394 207
[8]	Setoyama D, Matsunaga J J, Ito M 2005 J. Nucl. Mater. 344 298
[9]	Ito M, Setoyama D, Matsunaga J J 2006 J. Alloys Compd. 426 67
[10]	Yamanaka S, Yoshioka K, Uno M, 1999 J. Alloys Compd. 293-295 23
[11]	Yamanaka S, Yamada K, Kurosaki K 2002 J. Alloys Compd. 330-332 99
[12]	Senkov O N, Dubois M, Jonas J J 1996 Metall. Mater. Trans. A 27(A) 3963
[13]	Tao S X, Notten P H L, Santen van R A 2009 Phys. Rev. B 79 144121
[14]	Liang C P, Gong H R 2010 Int. J. Hydrogen Energy 35 11378
[15]	Ramiro Q, Romeo D C 2009 Phys. Rev. B 80 184103
[16]	Zhou L 2005 Renew Sustain Energy Rev. 9 395
[17]	Schlapbach L, Züttel A 2001 Nature 414 353
[18]	Zuttel A 2003 Mater. Today 6 24
[19]	Zhou L, Zhou Y, Sun Y 2006 Int. J. Hydrogen Energy 31 259
[20]	Grochala W, Edwards P P 2004 Chem. Rev. 104 1283
[21]	Eberle U, Arnold G, Helmholt R V 2006 J. Power Sour. 154 456
[22]	Latroche M 2004 J. Phys. Chem. Solids 65 517
[23]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[24]	Blöchl P E 1994 Phys. Rev. B 50 17953
[25]	Perdew J P, Chevary J A, Vosko S H 1992 Phys. Rev. B 46 6671
[26]	Wu Z J, Zhao E J, Xiang H P, Hao X F, Liu X J, Meng J 2007 Phys. Rev. B 76 054115
[27]	Tao S X, Notten P H L, Santen van R A 2010 Phys. Rev. B 82 125448
[28]	Villars P 1997 Pearson's Handbook Crystallographic Data for Intermetallic Phases (ASM International, Materials Park, OH)
[29]	Bonnet J E, Daou J N 1977 J. Appl. Phys. 48 964
[30]	Rahman M S, Khan, Miller R F 1979 J. Phys. D: Appl. Phys 12 271
[31]	Daou J N, Vajda P 1992 Phys. Rev. B 45 10907
[32]	Grimshaw J A, Spooner F J, Wilson C G 1981 J. Mater. Sci. 16 2855
[33]	Ducastelle F, Caudron R, Costa P 1970 J. Physique 31 57
[34]	Nye J F 1985 Physical Properties of Crystals (Oxford: Oxford University Press)
[35]	Crane R L, Chatoraj S C, Strope M V 1971 J. Less-common Met. 25 225
[36]	Zeng Z H, Deng H Q, Li W X, Hu W Y 2006 Acta Phys. Sin. 55 3157 (in Chinese) [曾振华, 邓辉球, 李微雪, 胡望宇 2006 55 3157]
[37]	Zhang Y, Lü G H, Deng S H, Wang T M 2006 Acta Phys. Sin. 55 2901 (in Chinese) [张颖, 吕广宏, 邓胜华, 王天民 2006 55 2901]
[38]	Kudabaev Z I, Torgeson D R, Shevakin A F 1995 J. Alloys Compd. 231 233
[39]	Gehring G A, Gehring K A 1975 Rep. Prog. Phys. 38 1
[40]	Wolf W, Herzig P 2000 J. Phys.: Condens. Matter. 12 4535
[41]	Snow C S, Schultz P, Mattsson T 2010 A Hearty Hodge Podge of ErT2 Research (Albuquerque, NM: Sandia National Laboratories)

Cited By

[1]	Weast R C, Astle M J, Beyer W H 1983 CRC Handbook of Chemistry and Physics (64th Ed.) (Boca Raton, FL: CRC Press)
[2]	Billur S, Farida L D, Michael H 2007 Int. J. Hydrogen Energy 32 1121
[3]	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 60 076201]
[4]	Setoyama D, Matsunaga J J, Muta H 2004 J. Alloys Compd. 385 156
[5]	Ito M, Setoyama D, Matsunaga J J 2005 J. Alloys Compd. 394 58
[6]	Setoyama D, Matsunaga J J, Muta H 2004 J. Alloys Compd. 381 215
[7]	Setoyama D, Ito M, Matsunaga J J 2005 J. Alloys Compd. 394 207
[8]	Setoyama D, Matsunaga J J, Ito M 2005 J. Nucl. Mater. 344 298
[9]	Ito M, Setoyama D, Matsunaga J J 2006 J. Alloys Compd. 426 67
[10]	Yamanaka S, Yoshioka K, Uno M, 1999 J. Alloys Compd. 293-295 23
[11]	Yamanaka S, Yamada K, Kurosaki K 2002 J. Alloys Compd. 330-332 99
[12]	Senkov O N, Dubois M, Jonas J J 1996 Metall. Mater. Trans. A 27(A) 3963
[13]	Tao S X, Notten P H L, Santen van R A 2009 Phys. Rev. B 79 144121
[14]	Liang C P, Gong H R 2010 Int. J. Hydrogen Energy 35 11378
[15]	Ramiro Q, Romeo D C 2009 Phys. Rev. B 80 184103
[16]	Zhou L 2005 Renew Sustain Energy Rev. 9 395
[17]	Schlapbach L, Züttel A 2001 Nature 414 353
[18]	Zuttel A 2003 Mater. Today 6 24
[19]	Zhou L, Zhou Y, Sun Y 2006 Int. J. Hydrogen Energy 31 259
[20]	Grochala W, Edwards P P 2004 Chem. Rev. 104 1283
[21]	Eberle U, Arnold G, Helmholt R V 2006 J. Power Sour. 154 456
[22]	Latroche M 2004 J. Phys. Chem. Solids 65 517
[23]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[24]	Blöchl P E 1994 Phys. Rev. B 50 17953
[25]	Perdew J P, Chevary J A, Vosko S H 1992 Phys. Rev. B 46 6671
[26]	Wu Z J, Zhao E J, Xiang H P, Hao X F, Liu X J, Meng J 2007 Phys. Rev. B 76 054115
[27]	Tao S X, Notten P H L, Santen van R A 2010 Phys. Rev. B 82 125448
[28]	Villars P 1997 Pearson's Handbook Crystallographic Data for Intermetallic Phases (ASM International, Materials Park, OH)
[29]	Bonnet J E, Daou J N 1977 J. Appl. Phys. 48 964
[30]	Rahman M S, Khan, Miller R F 1979 J. Phys. D: Appl. Phys 12 271
[31]	Daou J N, Vajda P 1992 Phys. Rev. B 45 10907
[32]	Grimshaw J A, Spooner F J, Wilson C G 1981 J. Mater. Sci. 16 2855
[33]	Ducastelle F, Caudron R, Costa P 1970 J. Physique 31 57
[34]	Nye J F 1985 Physical Properties of Crystals (Oxford: Oxford University Press)
[35]	Crane R L, Chatoraj S C, Strope M V 1971 J. Less-common Met. 25 225
[36]	Zeng Z H, Deng H Q, Li W X, Hu W Y 2006 Acta Phys. Sin. 55 3157 (in Chinese) [曾振华, 邓辉球, 李微雪, 胡望宇 2006 55 3157]
[37]	Zhang Y, Lü G H, Deng S H, Wang T M 2006 Acta Phys. Sin. 55 2901 (in Chinese) [张颖, 吕广宏, 邓胜华, 王天民 2006 55 2901]
[38]	Kudabaev Z I, Torgeson D R, Shevakin A F 1995 J. Alloys Compd. 231 233
[39]	Gehring G A, Gehring K A 1975 Rep. Prog. Phys. 38 1
[40]	Wolf W, Herzig P 2000 J. Phys.: Condens. Matter. 12 4535
[41]	Snow C S, Schultz P, Mattsson T 2010 A Hearty Hodge Podge of ErT2 Research (Albuquerque, NM: Sandia National Laboratories)

Catalog

Vol. 61, Issue 10 - 2012-05-20

Metrics

Abstract views: 10455
PDF Downloads: 960
Cited By: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

Search

Article

留言板