Mechanical properties and Electronic structure of PdTm and Pd31Tm(m=Ti、Zr、Hf)alloy phases studies

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  Form the first-principles calculations with the Local Density Approximation(LDA)and Generalized Gradient Approximation(GGA)approaches,the structural,elastic,electronic and thermodynamic properties of the PdTm and Pd31Tm(m=Ti、Zr、Hf)alloy under high temperature have been studied.The elastic constants show that these alloys are mechanically stable.PdTi and Pd31Ti have the largest shear and yangs modulus because of their strong chemical bonding,and the values are 36.92GPa、103.18GPa and 70.45GPa、187.91GPa,respectively.The electronic structures and chemical bonding characteristics are analyzed by the band structures and the density of states.
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