Theoretical investigation of stabilities and physical properties of low cost Fe-based full-Heusler materials

In this study, structural, phase and mechanical stabilities as well as elastic, electronic and thermal properties of low cost Fe-based full-Heusler materials Fe2XY (X = Ti, Zr, Y = Si, Sn) were successfully studied by using the first−principles calculations based on density functional theory(DFT). The structural, phase and mechanical stabilities of all the investigated compounds have been verified for the first time. The optimized lattice constants for Fe2TiSi, Fe2TiSn, Fe2ZrSi and Fe2ZrSn are 5.658, 6.033, 5.899 and 6.227 Å respectively and the elastic constants Cij, shear moduli G, bulk moduli B, Young's moduli E, B/G and poission ratios have been calculated. These heusler materials have small band gaps with flat band at the bottom of the conduction band and the calculated electronic properties imply that these alloys could be the very promising candidates of thermoelectric materials. Debye temperatures(ΘD), isochoric heat capacities(CV), minimum thermal conductivities (κmin) of Fe2XY (X = Ti, Zr, Y = Si, Sn) were predicted. Our result of study is interesting from the fundamental point of view, and it has a great significance when these materials are used in practical fabrications and applications. •Structural and phase stabilities Fe2XY (X = Ti, Zr, Y = Si, Sn) have been verified.•Elastic and mechanical properties are researched by first-principles.•Electronic and thermal properties are studied in detail.•These alloys could be promising candidates for a next generation TE materials.