Elastic and Dynamical Properties of YB4 : First-Principles Study
FU Yuan-Yuan, LI Yin-Wei, HUANG Hong-Mei**
School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou 221116
Abstract ：We present the elastic and dynamical properties of YB4 from first-principles calculations. It is found that the optimized lattice constants and bulk modulus (182 GPa) agree well with the experimental data. The structural stability of tetragonal YB4 is confirmed by the calculated elastic constants and phonon spectra. YB4 holds a Debye temperature of 874 K and has small elastic anisotropy. The estimated hardness of YB4 is about 17 GPa, indicating that YB4 is a hard solid while not a superhard one.
出版日期: 2014-11-28
:
62.20.-x
(Mechanical properties of solids)
63.20.D-
(Phonon states and bands, normal modes, and phonon dispersion)
71.15.Mb
(Density functional theory, local density approximation, gradient and other corrections)
71.20.-b
(Electron density of states and band structure of crystalline solids)
[1] Wa?kowska A, Gerward L, Olsen J S et al 2011 Acta Mater. 59 4886 2009 Chin. Phys. B 18 4437 2007 Science 316 436 2005 Science 308 1268 2010 Chem. Phys. Lett. 492 246 2011 Proc. Natl. Acad. Sci. U.S.A. 108 10958 2009 Chem. Phys. Lett. 474 93 2008 Chin. Phys. Lett. 25 4086 2000 J. Cryst. Growth 217 378 1997 Phys. Rev. B 56 15962 2004 J. Alloys Compd. 383 232 2006 Phys. Rev. B 73 132104 1996 Phys. Rev. B 54 11169 1999 Phys. Rev. B 59 1758 2008 Phys. Rev. B 78 134106 1952 Proc. Phys. Soc. A 65 349 1998 J. Appl. Phys. 84 4891 2008 Int. J. Mod. Phys. C 19 1269 1963 J. Phys. Chem. Solids 24 909 2008 Phys. Rev. Lett. 101 055504
[1]
.
[2]
.
[3]
.
[4]
.
[5]
.
[6]
.
[7]
.
[8]
.
[9]
.
[10]
.
[11]
.
[12]
.
[13]
.
[14]
.
[15]
.
2014, Vol. 31 
