Theoretical investigations on structural, elastic, thermodynamic and electronic properties of Alinf3/infTi and Alinf3/infV compounds in L1inf2/inf structure under high pressure

0509775 - ÚFM 2020 RIV GB eng J - Journal Article
Meng, F-S. - Yao, Z. - Všianská, Monika - Friák, Martin - Šob, Mojmír
Theoretical investigations on structural, elastic, thermodynamic and electronic properties of Alinf3/infTi and Alinf3/infV compounds in L1inf2/inf structure under high pressure.
Materials Research Express. Roč. 6, č. 5 (2019), č. článku 056536. E-ISSN 2053-1591
R&D Projects: GA ČR(CZ) GA17-22139S
Institutional support: RVO:68081723
Keywords : Al3Ti * Al3V * electronic structure * mechanical properties * phonon spectra * Transition-metal trialuminides
OECD category: Thermodynamics
Impact factor: 1.929, year: 2019
Method of publishing: Open access
https://iopscience.iop.org/article/10.1088/2053-1591/aafec0

The structural, mechanical, thermodynamic and electronic properties of intermetallic compounds Al3Ti and Al3V in L12 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 L12 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 L12 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.
Permanent Link: http://hdl.handle.net/11104/0300818