High-pressure polymorphs of Li2BeH4 predicted by first-principles calculations

被引：6
|
作者：
Wang, Hui [1 ]
Li, Quan [1 ]
Wang, Yanchao [1 ]
Gao, Guoying [1 ]
Ma, Yanming [1 ]
机构：
[1] Jilin Univ, State Key Lab Superhard Mat, Changchun 130012, Peoples R China
来源：
JOURNAL OF PHYSICS-CONDENSED MATTER | 2009年 / 21卷 / 38期
基金：
中国国家自然科学基金;
关键词：
HYDROGEN-STORAGE MATERIALS; CRYSTAL-STRUCTURE; HYDRIDES; COMPRESSIBILITY; PHASES;
D O I：
10.1088/0953-8984/21/38/385405
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
We report two orthorhombic high-pressure polymorphs of beta-Na2SO4- and La2NiO4-type structures for lithium beryllium hydrides (Li2BeH4) predicted by first-principles calculations. The beta-Na2SO4-type structure possesses BeH4 tetrahedra, similar to the zero-pressure alpha-Li2BeH4 structure, but in dramatic contrast to the peculiar BeH4 octahedral layer in the La2NiO4-type structure. The beta-Na2SO4-type structure energetically surpasses the alpha-Li2BeH4 structure for stability above 7.2 GPa, which is nicely correlated with the experimental transition pressure of 9.1 GPa. Further transformation to the La2NiO4-type structure is predicted at 28.8 GPa. The two transitions are identified as first-order in nature with volume contractions of 3.32% and 5.17%, respectively. Our current discovery has ruled out the previously proposed Cs2MgH4-type structure as the candidate for the high-pressure phase.
引用
收藏
页数：5
相关论文
共 50 条
  • [41] High-pressure structure prediction and physical properties of MnN2: First-principles calculations
    Chen, Ruxuan
    Xie, Xing
    Dong, Huafeng
    Huang, Le
    Long, Hui
    Zhang, Xin
    Wu, Fugen
    Mu, Zhongfei
    Wen, Minru
    PHYSICA B-CONDENSED MATTER, 2023, 668
  • [42] First-principles simulations of native point defects and ionic diffusion in high-pressure polymorphs of silica
    Verma, Ashok K.
    Karki, Bijaya B.
    PHYSICAL REVIEW B, 2009, 79 (21)
  • [43] First-principles calculations of structural, electronic, and thermodynamic properties of Na2BeH4
    Hu, C. H.
    Wang, Y. M.
    Chen, D. M.
    Xu, D. S.
    Yang, K.
    PHYSICAL REVIEW B, 2007, 76 (14):
  • [44] 6Li MAS NMR spectroscopy and first-principles calculations as a combined tool for the investigation of Li2MnSiO4 polymorphs
    Mali, Gregor
    Meden, Anton
    Dominko, Robert
    CHEMICAL COMMUNICATIONS, 2010, 46 (19) : 3306 - 3308
  • [45] First-principles search for high-pressure phases of GaAsO4
    Duan, WH
    Wentzcovitch, RM
    Chelikowsky, JR
    PHYSICAL REVIEW B, 1999, 60 (06): : 3751 - 3756
  • [46] High-temperature superconducting phase of HBr under pressure predicted by first-principles calculations
    Gu, Qinyan
    Lu, Pengchao
    Xia, Kang
    Sun, Jian
    Xing, Dingyu
    PHYSICAL REVIEW B, 2017, 96 (06)
  • [47] Novel superhard polymorphs of Be3N2 predicted by first-principles
    Xia, Yang
    Li, Quan
    Ma, Yanming
    COMPUTATIONAL MATERIALS SCIENCE, 2010, 49 : S76 - S79
  • [48] High-Pressure Elastic Properties of Polycyclic Aromatic Hydrocarbons Obtained by First-Principles Calculations
    K. D. Litasov
    T. M. Inerbaev
    F. U. Abuova
    A. D. Chanyshev
    A. K. Dauletbekova
    A. T. Akilbekov
    Geochemistry International, 2019, 57 : 499 - 508
  • [49] Elastic properties of tricalcium aluminate from high-pressure experiments and first-principles calculations
    Moon, Juhyuk
    Yoon, Seyoon
    Wentzcovitch, Renata M.
    Clark, Simon M.
    Monteiro, Paulo J.M.
    Journal of the American Ceramic Society, 2012, 95 (09): : 2972 - 2978
  • [50] First-principles calculations of ground-state and high-pressure phase of magnesium telluride
    Rabah, M.
    Rached, D.
    Benkhettou, N.
    Khenata, R.
    Baltache, H.
    Soudini, B.
    Ameri, M.
    Abid, H.
    COMPUTATIONAL MATERIALS SCIENCE, 2006, 37 (04) : 603 - 606
12345