In search of zero thermal expansion anisotropy in Mo5Si3 by strategic alloying

Reducing the thermal expansion anisotropy (TEA) of alloy compounds is one of the most important issues for their potential applications in high temperature environment. The Mo5Si3 (T1 phase) is known to be an important intermetallic compound with high melting temperature. Unfortunately, its large TEA renders it unsuitable for high temperature structural/coating applications. Many attempts have been made in the past to reduce TEA by substituting Mo by other transition metal ions such as V with little success and some unexpected observations. Here we use accurate ab initio molecular dynamics (AIMD) simulations to obtain the TEA from thermal expansion coefficients for two T1 phase alloy systems (Mo,V)5Si3 and Mo5(Si,Al)3. We demonstrate that strategic alloying with Al substituting Si can achieve zero TEA for T1 phase. The microscopic origin of this outstanding thermomechanical properties in this alloy is explained by the calculation of higher order elastic constants in conjunction with atom and direction-resolved phonon density of states.