【摘 要】
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The phase stability, electronic and elastic properties of the Ce-X(X=Pb, Sb and Te)intermetallic compounds has been investigated by using first-principles calculations.The formation enthalpies and lat
【机 构】
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College of Physical Science and Technology, Guangxi University, Nanning, 530004, China
【出 处】
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第十七届全国相图学术会议暨相图与材料设计国际研讨会
论文部分内容阅读
The phase stability, electronic and elastic properties of the Ce-X(X=Pb, Sb and Te)intermetallic compounds has been investigated by using first-principles calculations.The formation enthalpies and lattice constants of the three binary systems have been obtained and the calculated results are all in good agreement with experimental data.The total electronic density of states and bonding charge density of those intermetallics are all calculated and the results show that the bond Ce-X are ionic bond.The single crystal elastic constants have been calculated and the polycrystalline bulk modulus, shear modulus, Youngs modulus, Poissons ratio are also estimated from the calculated single crystalline elastic constants.The elastic constants are satisfied with mechanical stability criteria.The microhardness and mechanical anisotropy is predicted by anisotropic constants A and 3D curved surface of Youngs moduli.Finally, Longitudinal,transverse and average sound velocities and Debye temperature are also obtained in this work.
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