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Theoretical investigations on structural, elastic, thermodynamic and electronic properties of Al3Ti and Al3V compounds in L1(2) structure under high pressure

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MENG Fanshun YAO Zhen VŠIANSKÁ Monika FRIÁK Martin ŠOB Mojmír

Year of publication 2019
Type Article in Periodical
MU Faculty or unit

Faculty of Science

Keywords transition-metal trialuminides; Al3Ti; Al3V; electronic structure; mechanical properties; phonon spectra
Description The structural, mechanical, thermodynamic and electronic properties of intermetallic compounds Al3Ti and Al3V in L1(2) structure in the pressure range of 0-100 GPa have been investigated using first-principles method. The calculated structural parameters and energy information at ambient pressure are consistent with the available experimental and theoretical results. The stability of Al3Ti and Al3V in L1(2) structure is checked both by Born's criteria and phonon calculation. The values of bulk modulus, shear modulus, Young's modulus, hardness, Poisson ratio, anisotropy index, Debye temperature, and wave velocities increase with the increasing external pressure. The compound Al3V in L1(2)structure possesses interesting properties, including ductility in low pressure region (up to 20 GPa) but weakly brittle behavior at high pressures (above 30 GPa) and the minimum value of Poisson ratio is negative under high pressure. Finally, the pressure-dependence behavior of density of states and charge densities are analyzed to explore the bond characteristics and physical origin of the pressure effect on the various properties of Al3Ti and Al3V.
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