Structural, electronic, elastic and thermodynamic properties of XFeb>4b>Pb>12b> (X = Tb and Dy) filled skutterudite using FP-LMTO method
文摘
The physical properties of TbFeb>4b>Pb>12b> and DyFeb>4b>Pb>12b> ternary alloys have been described using the full potential linear muffin-tin orbital’s (FP-LMTO) method within local density approximation (LDA) and local spin-density approximation (LSDA). The equilibrium lattice constants of both alloys are in good agreement with experimental data. The electronic band structure and density of state depict that the alloys as conductors. The computed elastic constants Cb>ijb>, the bulk modulus B, anisotropy factor A, shear modulus G, Young’s modulus E, Poisson’s ratio ν and B/G rations of XFeb>4b>Pb>12b> (X = Tb, Dy) at different pressures using LDA are found. The sound velocities and Debye temperature are too anticipated from elastic constants. Eventually, the fluctuations of the primitive cell volume, expansion coefficient α, bulk modulus B , heat capacity (g" data-mathURL="/science?_ob=MathURL&_method=retrieve&_eid=1-s2.0-S0030402616303084&_mathId=si1.gif&_user=111111111&_pii=S0030402616303084&_rdoc=1&_issn=00304026&md5=f32166a8fac9439b08b9ab9c6b69195f" title="Click to view the MathML source">cb>pb> and g" data-mathURL="/science?_ob=MathURL&_method=retrieve&_eid=1-s2.0-S0030402616303084&_mathId=si2.gif&_user=111111111&_pii=S0030402616303084&_rdoc=1&_issn=00304026&md5=8465d7bfacf100f085af3a219cd86e76" title="Click to view the MathML source">cb>vb>) Debye temperature θb>Db>, and entropy S, at pressure 0–50 GPa and temperature between 0 and 3000 K are obtained.
