Temperature dependent elastic coefficients of Mg2X (X=Si, Ge, Sn, Pb) compounds from first-principles calculations

Thermal conductivity of bulk and nanowire Mg2SixSn1−xLi1, Lindsay2, Broido3 et al. 2012Phys. Rev. B52182740View full textAdd to dashboardCite

“…Given the renewed interest in Mg 2 X thermoelectrics, several groups have recently calculated the phonon dispersion of these systems from first principles [27][28][29][30] . Many of these calculations use either a sparse 4×4×4 DFPT q-point mesh or a smaller supercell for real space calculations which is sufficient for identifying general features of the phonon dispersion.…”

An alternative DFT-based model for calculating structural and elastic properties of random binary HCP, FCC and BCC alloys: Mg–Li system as test case

“…Appling two kinds of strains ( 3 1 and 3 4 ) can give stresses relating to these three elastic coefficients, yielding an efficient method for obtaining elastic constants for the cubic system. This method has been successfully used to study the elastic properties of a range of materials including metallic systems [12,81]. The mechanical stability criteria of cubic systems as outlined elsewhere [82,83] is given as follows: C 44 >0; C 11 >jC 12 j>0 and C 11 þ 2C 12 >0…”

“…The elastic anisotropy A has an important implication in engineering science since it is highly correlated with the possibility of inducing microcracks in materials [12,87,88]. If the material is completely isotropic, the value of A will be equal to unity, whereas values smaller or larger than 1 measure the degree of elastic anisotropy [12,86]. It has also been reported that a large anisotropy tends to enhance cross-slip [86].…”

Investigation on Thermodynatic Performances of Mg2Sn Compound via First Principle Calculations

“…Such inter-A2B metal compound crystals have the features of resistance to corrosion, withstanding high temperatures, high electrical conductivity and low thermal conductivity, etc. [1]. Thereby Mg2X based thermoelectric materials have gained wide attention of researchers, and has been referred to as a new type of semiconductor material environment [2][3][4].…”

“…Moreover, Kearney reported the lattice dynamics of Mg2Sn in room temperature [18]. In addition, some results compared the experimental and theoretical values to provide more valuable instructional information for the design and application of Mg alloys [1,19,20].…”