Linear Thermal Expansion Coefficients of Higher Manganese Silicide Compounds

Abstract

AbstractThe linear thermal expansion coefficients αL of the higher manganese silicide compounds are calculated using a combined approach involving Density-Functional Theory calculations, an empirical relation and experimental data. Since it has been reported that the linear thermal expansion coefficient and the cohesive energy are inversely proportional to each other, we calculated by DFT methods the cohesive energies of a set of selected disilicide compounds and using the corresponding experimental data for αL we determined the coefficient of proportionality. From the empirical relation so obtained, the linear thermal expansion coefficients of the HMS in the ‘a’ and ‘c’ directions were calculated