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Mechanical and thermodynamical properties of Fe2CoAl a full-Heusler alloy under hydrostatic pressure: A DFT study


H.Joshi, Tuan V. Vu, Nguyen N. Hieu, R. Khenata, D. P. Rai

Source title: 
Materials Chemistry and Physics, 270: 124792, 2021 (ISI)
Academic year of acceptance: 

An ab - initio density functional theory (DFT) method has been used to study the elastic and thermodynamical properties of Fe2CoAl under hydrostatic pressure. In calculating mechanical and dynamical properties we have studied the elastic constants, anisotropy parameters, compressibility, ductility, plasticity, Debye temperature, vibrational energy, specific heat etc., under different applied pressures. While applying isotropic compressive pressure we have observed that elastic stiffness constants and hardness of the system increases almost linearly. However, the Pugh's ratio, B/G > 1.75 for all applied pressures except for 20 GPa ≤ P ≤ 40 GPa. The value of Poisson's ratio (σ) fluctuates around 0.25. Our calculations have revealed an admixture of covalent and ionic bond in Fe2CoAl. The compound under investigation is ductile in nature at all pressures considered.