First-principles calculations to investigate structural, electronic, and elastic properties of Fe3SnC ternary alloy

Abstract

In this paper, the structural, electronic, and elastic properties of Fe3SnC were calculated based on local density approximation (LDA) and generalized gradient approximation (GGA) in density functional theory (DFT). Compared with GGA, LDA underestimates lattice constants and overestimates binding energy and elastic constants. The calculated lattice constants are 3.76 Å (LDA) and 3.83 Å (GGA), respectively, and the latter is closer to the experimental values. With U correction in GGA and LDA, the magnetic properties of the system are shown in the band structure. The GGA calculation results are more accurate, and the calculated magnetic moment of Fe3SnC is 5.74μB. The band structure indicates that Fe3SnC is a metallic compound. The elastic constants show that Fe3SnC has a large elastic constant and bulk modulus, in which the C11 calculated by GGA is as high as 463.81GPa, and the Young's modulus is as high as 350.72GPa. This indicates that Fe3SnC is a potential cermet due to a strong deformation resistance. At the same time, with the minimum thermal conductivity of 1.65 W/mK calculated by the Cahill model.

Keywords

• Density functional theory
• Electronic structure
• Magnetic properties
• Elastic properties