Structural, electronic, elastic and thermodynamic properties of XFe₄P₁₂ (X = Tb and Dy) filled skutterudite using FP-LMTO method

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• 作者：Samir Mustapha Laoufi^a ; Amina Touia^a ; Mohammed Ameri^a ; ¹ ; ^{mohammed.ameri@univ-sba.dz" class="auth_mail" title="E-mail the corresponding author} ; ^{lttnsameri@yahoo.fr" class="auth_mail" title="E-mail the corresponding author} ; ^{prof221@hotmail.fr" class="auth_mail" title="E-mail the corresponding author} ; Ibrahim Ameri^b ; Fatima Boufadi^a ; Keltouma Boudia^a ; Amel Slamani^a ; Fadila Belkharroubi^a ; Y. Al-Douri^c
• 关键词：FP-LMTO ; Alloy ; Structural properties ; Thermodynamic properties
• 刊名：Optik - International Journal for Light and Electron Optics
• 出版年：2016
• 出版时间：September 2016
• 年：2016
• 卷：127
• 期：18
• 页码：7382-7393
• 全文大小：4060 K

文摘

The physical properties of TbFe₄P₁₂ and DyFe₄P₁₂ 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 C_ij, the bulk modulus B, anisotropy factor A, shear modulus G, Young’s modulus E, Poisson’s ratio ν and B/G rations of XFe₄P₁₂ (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 (d="mmlsi1" class="mathmlsrc">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">c_pdden">de">gif" overflow="scroll">cp and d="mmlsi2" class="mathmlsrc">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">c_vdden">de">gif" overflow="scroll">cv) Debye temperature θ_D, and entropy S, at pressure 0–50 GPa and temperature between 0 and 3000 K are obtained.