Mechanical, electronic and thermodynamic properties of full Heusler compounds Fe₂VX(X = Al, Ga)

Abstract

The electronic structure, mechanical and thermodynamic properties of Fe2VX, (with X = Al and Ga), have been studied self consistently by employing state-of-the-art full-potential linearized approach of augmented plane wave plus local orbitals (FP-LAPW + lo) method. The exchange-correlation potential is treated with the local density and generalized gradient approximations (LDA and GGA). Our predicted ground state properties such as lattice constants, bulk modulus and elastic constants appear more accurate when we employed the GGA rather than the LDA, and these results are in very good agreement with the available experimental and theoretical data. Further, thermodynamic properties of Fe2VAl and Fe2VGa are predicted with pressure and temperature in the ranges of 0–40 GPa and 0–1500 K using the quasi-harmonic Debye model. We have obtained successfully the variations of the heat capacities, primitive cell volume and volume expansion coefficient.

First-principles calculations on mechanical properties of Rh2MnZn Heusler alloy

“…The equation (8) has been used to compute Y and a higher Y designates the material to be stiffed. Similar results were observed in [8,14,15,21], whereas higher values were surveyed in [16,17,19,20].…”

First‐principles study on structural, electronic, magnetic, elastic, mechanical and thermodynamic properties of Mn 2 PtCo Heusler alloy

“…The bulk modulus decreases as temperature increases at particular pressure. Its value calculated as 185.6 GPa at 0 GPa and 0 K, which decreases to 165.5 GPa at 0 GPa and 1000 K. On the right side of Figure 4B, the bulk modulus increases monotonously with the increase of pressure at given temperature up to 1000 K. The behaviour of the bulk modulus under temperature and pressure is fairly common trend 45,47,51,53,69‐71 as increasing temperature reduces the hardness and increasing pressure produces stress in the materials.…”

“…Nonetheless, novel HAs are being studied theoretically due to fast computational facilities to predict their structural, electronic states, spin orientation, magnetic moment, bonding, mechanical, thermodynamic and thermoelectric properties. The recent first principles studies on some Co‐based, 44‐49 Fe‐based, 36,38,50‐53 Zr‐based 54‐56 and Ti‐based with new dimensions 57 HAs showed keen interest. As far as the research of Mn‐based full HAs is concerned, Mn 2 VAl was found the first full HA investigated in theoretical 58‐60 and experimental 61 research.…”

The electronic pseudo band gap states and electronic transport of the full-Heusler compound Fe2VAl

“…2-7) due to distinct features of the electronic states. Furthermore, the robust chemical and mechanical stability of these materials (at least up to 1300 K 8 ) are well documented (e.g., the bulk modulus B 0 is above 200 GPa [9][10][11] ) and the chemical elements needed for sample synthesis are abundant, low-cost and in general non-toxic. The excellent mechanical stability of this full-Heusler material, however, goes along with a large value of the thermal conductivity due to both, the high values of the sound velocity (% v s E 5260 m s À1 ) and of the Debye temperature (y D E 650 to 700 K).…”