Acta Metallurgica Sinica (English Letters) >
First-principle study on the physical properties of ultra-incompressible ReB2
Received date: 2008-10-16
Revised date: 2008-12-19
Online published: 2009-10-10
The elastic and physical characteristics of ReB2 crystal have been predicted through a method of density functional theory within the generalized gradient approximation (GGA). Five independent elastic constants are C11=662 GPa, C12=150 GPa, C13=146 GPa, C33=1090 GPa and C44=263 GPa. The bulk modulus (B), shear modulus (G), Young's modulus (E), Poisson's ratio (γ) and the ratio of linear compressibility coefficient along the a- and c-axis crystal direction (Ka/Kc) are 356 GPa, 305 GPa, 711 GPa, 0.167 and 1.758, respectively. In addition, the dependence of bulk modulus (B) on temperature (T) and pressure (p) as well as the coefficient of thermal expansion (αL) at various temperatures are evaluated and discussed. The coefficient of thermal expansion is consistent with the famous Gruneisen's law when the temperature is less than 1500K. Our results agree well with the other experimental results.
Chunlei WANG , Qiuju SUN , Xuanyu SONG , Benhai YU . First-principle study on the physical properties of ultra-incompressible ReB2[J]. Acta Metallurgica Sinica (English Letters), 2009 , 22(4) : 284 -290 . DOI: 10.1016/S1006-7191(08)60100-3
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