Search

Article

x

留言板

尊敬的读者、作者、审稿人, 关于本刊的投稿、审稿、编辑和出版的任何问题, 您可以本页添加留言。我们将尽快给您答复。谢谢您的支持!

姓名
邮箱
手机号码
标题
留言内容
验证码

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

Citation:

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
PDF
Get Citation

(PLEASE TRANSLATE TO ENGLISH

BY GOOGLE TRANSLATE IF NEEDED.)

  • 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.
    • 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).
    [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 物理学报 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 物理学报 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 物理学报 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)

  • [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 物理学报 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 物理学报 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 物理学报 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)

  • [1] Zhang Shuo-Xin, Liu Shi-Yu, Yan Da-Li, Yu Qian, Ren Hai-Tao, Yu Bin, Li De-Jun. First-principles study of structural stability and mechanical properties of Ta1–xHfxC and Ta1–xZrxC solid solutions. Acta Physica Sinica, 2021, 70(11): 117102. doi: 10.7498/aps.70.20210191
    [2] Hou Lu, Tong Xin, Ouyang Gang. First-principles study of atomic bond nature of one-dimensional carbyne chain under different strains. Acta Physica Sinica, 2020, 69(24): 246802. doi: 10.7498/aps.69.20201231
    [3] Luo Xiong, Meng Wei-Wei, Chen Guo-Xu-Jia, Guan Xiao-Xi, Jia Shuang-Feng, Zheng He, Wang Jian-Bo. First-principles study of stability, electronic and optical properties of two-dimensional Nb2SiTe4-based materials. Acta Physica Sinica, 2020, 69(19): 197102. doi: 10.7498/aps.69.20200848
    [4] Li Jun, Liu Li-Sheng, Xu Shuang, Zhang Jin-Yong. Mechanical, electronic properties and deformation mechanisms of Ti3B4 under uniaxial compressions: a first-principles calculation. Acta Physica Sinica, 2020, 69(4): 043102. doi: 10.7498/aps.69.20191194
    [5] Hu Xue-Lan, Lu Rui-Zhi, Wang Zhi-Long, Wang Ya-Ru. First-principles study on effect of Re on micro structure and mechanical properties of Ni3Al intermetallics. Acta Physica Sinica, 2020, 69(10): 107101. doi: 10.7498/aps.69.20200097
    [6] Wu Ruo-Xi, Liu Dai-Jun, Yu Yang, Yang Tao. First-principles investigations on structure and thermodynamic properties of CaS under high pressures. Acta Physica Sinica, 2016, 65(2): 027101. doi: 10.7498/aps.65.027101
    [7] Wang Xiao-Yuan, Zhao Feng-Peng, Wang Jie, Yan Ya-Bin. First-principle studies of mechanical, electronic properties and strain engineering of metal-organic framework. Acta Physica Sinica, 2016, 65(17): 178105. doi: 10.7498/aps.65.178105
    [8] Zeng Xiao-Bo, Zhu Xiao-Ling, Li De-Hua, Chen Zhong-Jun, Ai Ying-Wei. First-principles calculations of the mechanical properties of IrB and IrB2. Acta Physica Sinica, 2014, 63(15): 153101. doi: 10.7498/aps.63.153101
    [9] Hu Jie-Qiong, Xie Ming, Zhang Ji-Ming, Liu Man-Men, Yang You-Cai, Chen Yong-Tai. First principles study of Au-Sn intermetallic compounds. Acta Physica Sinica, 2013, 62(24): 247102. doi: 10.7498/aps.62.247102
    [10] Zhao Li-Kai, Zhao Er-Jun, Wu Zhi-Jian. First-principles calculations of structural thermodynamic and mechanical properties of 5d transitional metal diborides. Acta Physica Sinica, 2013, 62(4): 046201. doi: 10.7498/aps.62.046201
    [11] Li Qing-Kun, Sun Yi, Zhou Yu, Zeng Fan-Lin. First principles study of the uniaxial compressive strength of bct-C4 carbon allotrope. Acta Physica Sinica, 2012, 61(9): 093104. doi: 10.7498/aps.61.093104
    [12] Li Qing-Kun, Sun Yi, Zhou Yu, Zeng Fan-Lin. First principles study on the structure and mechanical properties of hcp-C3 carbon bulk ring. Acta Physica Sinica, 2012, 61(4): 043103. doi: 10.7498/aps.61.043103
    [13] Li De-Hua, Su Wen-Jin, Zhu Xiao-Ling. First-principles calculations for the mechanical properties of BC5. Acta Physica Sinica, 2012, 61(2): 023103. doi: 10.7498/aps.61.023103
    [14] He Jie, Chen Jun, Wang Xiao-Zhong, Lin Li-Bin. The first principles study on mechanical propertiesof He doped grain boundary of Al. Acta Physica Sinica, 2011, 60(7): 077104. doi: 10.7498/aps.60.077104
    [15] Li Shi-Na, Liu Yong. First-principles calculation of elastic and thermodynamic properties of copper nitride. Acta Physica Sinica, 2010, 59(10): 6882-6888. doi: 10.7498/aps.59.6882
    [16] Li De-Hua, Zhu Xiao-Ling, Su Wen-Jin, Cheng Xin-Lu. First-principles calculations for the structure and mechanical properties of PtN2. Acta Physica Sinica, 2010, 59(3): 2004-2009. doi: 10.7498/aps.59.2004
    [17] Huang Yun-Xia, Cao Quan-Xi, Li Zhi-Min, Li Gui-Fang, Wang Yu-Peng, Wei Yun-Ge. First-principles calculation of microwave dielectric properties of Al-doping ZnO powders. Acta Physica Sinica, 2009, 58(11): 8002-8007. doi: 10.7498/aps.58.8002
    [18] Liu Zhi-Ming, He Zhi, Ma Yan-Ming, Cui Tian, Liu Bing-Bing, Zou Guang-Tian. Quantum behavior of a hydrogen atom in metal Nb. Acta Physica Sinica, 2008, 57(7): 4386-4390. doi: 10.7498/aps.57.4386
    [19] Duan Man-Yi, Xu Ming, Zhou Hai-Ping, Shen Yi-Bin, Chen Qing-Yun, Ding Ying-Chun, Zhu Wen-Jun. First-principles study on the electronic structure and optical properties of ZnO doped with transition metal and N. Acta Physica Sinica, 2007, 56(9): 5359-5365. doi: 10.7498/aps.56.5359
    [20] Liu Zhi-Ming, Cui Tian, Ma Yan-Ming, Liu Bing-Bing, Zou Guang-Tian. Interactions in Nb2H and its electronic structure. Acta Physica Sinica, 2007, 56(8): 4877-4883. doi: 10.7498/aps.56.4877
Metrics
  • Abstract views:  7963
  • PDF Downloads:  940
  • Cited By: 0
Publishing process
  • Received Date:  20 July 2011
  • Accepted Date:  28 May 2012
  • Published Online:  05 May 2012

/

返回文章
返回