TY - JOUR
T1 - Temperature dependent elastic coefficients of Mg2X (X = Si, Ge, Sn, Pb) compounds from first-principles calculations
AU - Ganeshan, S.
AU - Shang, S. L.
AU - Wang, Y.
AU - Liu, Z. K.
N1 - Funding Information:
This work is funded by the National Science Foundation (NSF) through grant DMR-0510180. First-principles calculations were carried out on the LION clusters supported by the Materials Simulation Center and the Research Computing and Cyber infrastructure unit at Pennsylvania State University. We would like to thank the members of the Phases Research Lab, at the Pennsylvania State University for their stimulating discussions.
PY - 2010/5/28
Y1 - 2010/5/28
N2 - Influence of temperature on the elastic properties of Mg2X (X = Si, Ge, Sn, and Pb) compounds, has been studied using first-principles calculations, within the generalized gradient approximation, and compared with the available experimental data in the literature. Elastic stiffness coefficients calculated with respect to volume (cij(V)) have been correlated to the equilibrium volume as a function of temperature V(T) from phonon calculations to obtain temperature dependence of elastic stiffness coefficients cij(T). A good agreement between the thus predicted elastic constants and experimental data has been achieved. The general trend in the bulk modulus (B), shear modulus (G) and Young's modulus (E) seen for the compounds is Mg2Ge > Mg2Si > Mg2Sn > Mg2Pb. Elastic anisotropy, fracture toughness and stiffness of the compounds have been analyzed as a function of temperature based on their anisotropic ratio (2c44/(c11-c12)), product of bulk modulus and volume (B × V1/3), and Young's modulus. The results obtained herein provide a better understanding of the elastic behavior of antifluorite compounds as a function of temperature. The methodology used in this work acts as a benchmark for future first-principles work that involves calculating elastic constants as a function of temperature.
AB - Influence of temperature on the elastic properties of Mg2X (X = Si, Ge, Sn, and Pb) compounds, has been studied using first-principles calculations, within the generalized gradient approximation, and compared with the available experimental data in the literature. Elastic stiffness coefficients calculated with respect to volume (cij(V)) have been correlated to the equilibrium volume as a function of temperature V(T) from phonon calculations to obtain temperature dependence of elastic stiffness coefficients cij(T). A good agreement between the thus predicted elastic constants and experimental data has been achieved. The general trend in the bulk modulus (B), shear modulus (G) and Young's modulus (E) seen for the compounds is Mg2Ge > Mg2Si > Mg2Sn > Mg2Pb. Elastic anisotropy, fracture toughness and stiffness of the compounds have been analyzed as a function of temperature based on their anisotropic ratio (2c44/(c11-c12)), product of bulk modulus and volume (B × V1/3), and Young's modulus. The results obtained herein provide a better understanding of the elastic behavior of antifluorite compounds as a function of temperature. The methodology used in this work acts as a benchmark for future first-principles work that involves calculating elastic constants as a function of temperature.
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U2 - 10.1016/j.jallcom.2010.03.153
DO - 10.1016/j.jallcom.2010.03.153
M3 - Article
AN - SCOPUS:77953128051
SN - 0925-8388
VL - 498
SP - 191
EP - 198
JO - Journal of Alloys and Compounds
JF - Journal of Alloys and Compounds
IS - 2
ER -