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- W1989776788 abstract "First principles calculations are used to investigate the structural, elastic and thermoelectric properties of Fe2VAl at pressures. The calculated lattice constant, bulk modulus and pressure derivative are very close to those found experimentally and theoretically. The band structures of Fe2VAl are significantly modified near Fermi level with increasing pressures. The total density of states decreases near the Fermi level, whereas increases at the Fermi level with increasing pressures. The elastic constants, shear modulus, Young’s modulus and bulk modulus linearly increase monotonously when pressure is enhanced. It is seen from Table 2 that our results satisfy the stability conditions at different pressures. It is noted that the calculated value of B0/G increases with the pressure increasing and Fe2VAl reveals ductility at high pressure. The Seebeck coefficients S of Fe2VAl rapidly increases for p-doped and n-doped in the low-doping region as the carrier concentration increase. The results show that the calculated electronic conductivity σ/τ of the undoped Fe2VAl is low; however, as the carrier concentration increase, the calculated electronic conductivity σ/τ of Fe2VAl rapidly increases for p-doped and n-doped. The findings also show that the power factor S2σ/τ rapidly increases for n-doped and decreases for p-doped with the increasing pressure, indicating that the n-doped can greatly enhance the electrical transport properties of Fe2VAl compound." @default.
- W1989776788 created "2016-06-24" @default.
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- W1989776788 date "2013-07-01" @default.
- W1989776788 modified "2023-10-18" @default.
- W1989776788 title "The structural, elastic and thermoelectric properties of Fe2VAl at pressures" @default.
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- W1989776788 doi "https://doi.org/10.1016/j.jallcom.2013.02.160" @default.
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