Theoretical studies of elastic properties of orthorhombic LiBH4

被引：53

作者：

Li, Shina ^{[1
]}

Ju, Xin ^{[1
]}

Wan, Chubin ^{[1
]}

机构：

[1] Univ Sci & Technol Beijing, Dept Phys, Beijing 100083, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2014年 / 81卷

基金：

中国博士后科学基金; 中国国家自然科学基金;

关键词：

Lithium borohydrides; Elastic constants; First-principles; TOTAL-ENERGY CALCULATIONS; HYDROGEN STORAGE; TEMPERATURE; STABILITY; CONSTANTS; CRYSTALS; PHASES; LIMIT; RB;

D O I：

10.1016/j.commatsci.2013.08.044

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have presented a study of the elastic properties of orthorhombic Pnma structural LiBH4 by first-principles calculations using a projected augmented plane-wave method. The single crystal elastic constants are successfully obtained from the stress-strain relationship calculations and the strain energy-strain curves calculations, respectively. The Shear and Young's moduli as well as Poisson's ratio for ideal polycrystalline LiBH4 are calculated. The bulk moduli are in good agreement with recent experimental and theoretical results. The linear compressibility and the directional dependent Young's modulus are also calculated. The shear anisotropic factors and the elastic anisotropy of Pnma LiBH4 are analyzed. The Debye temperature and the average elastic wave velocity are derived from theoretical elastic constants. According to the obtained results, the Pnma LiBH4 is found to be mechanically stable and ductile at zero temperature and zero pressure. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：378 / 385

页数：8

共 45 条

[1] A SIMPLIFIED METHOD FOR CALCULATING DEBYE TEMPERATURE FROM ELASTIC CONSTANTS [J].

ANDERSON, OL .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1963, 24 (07) :909-&

[2] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[3] Structural and elastic properties of LiBH4 for hydrogen storage applications [J].

Bouhadda, Y. ;

Djellab, S. ;

Bououdina, M. ;

Fenineche, N. ;

Boudouma, Y. .

JOURNAL OF ALLOYS AND COMPOUNDS, 2012, 534 :20-24

[4]

Chung D H, 1968, AN SINGL CRYST REFR

[5] ELASTIC ANISOTROPY OF CRYSTALS [J].

CHUNG, DH ;

BUESSEM, WR .

JOURNAL OF APPLIED PHYSICS, 1967, 38 (05) :2010-&

[6] Pressure-temperature phase diagram of LiBH4:: Synchrotron x-ray diffraction experiments and theoretical analysis [J].

Dmitriev, V. ;

Filinchuk, Y. ;

Chernyshov, D. ;

Talyzin, A. V. ;

Dzwilevski, A. ;

Andersson, O. ;

Sundqvist, B. .

PHYSICAL REVIEW B, 2008, 77 (17)

[7] High-pressure polymorphism as a step towards destabilization of LiBH4 [J].

Filinchuk, Yaroslav ;

Chernyshov, Dmitry ;

Nevidomskyy, Andriy ;

Dmitriev, Vladimir .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2008, 47 (03) :529-532

[8] Lithium boro-hydride LiBH4II.: Raman spectroscopy [J].

Gomes, S ;

Hagemann, H ;

Yvon, K .

JOURNAL OF ALLOYS AND COMPOUNDS, 2002, 346 (1-2) :206-210

[9] Materials simulations using VASP - a quantum perspective to materials science [J].

Hafner, J. .

COMPUTER PHYSICS COMMUNICATIONS, 2007, 177 (1-2) :6-13

[10] Metric tensor formulation of strain in density-functional perturbation theory (vol 71, pg 035117, 2005) [J].

Hamann, DR ;

Wu, X ;

Rabe, KM ;

Vanderbilt, D .

PHYSICAL REVIEW B, 2005, 72 (07)

← 1 2 3 4 5 →