Structural and mechanical properties, phase stability and shock induced behaviour of [formula omitted] based on first principles

Abstract

Ti3SiC2 is a high temperature structural material that combines desirable properties of brittle ceramics and ductile metals. Shock induced dynamic compression at high temperatures for Ti3SiC2 is predicted for the first time using equation-of-state (EOS) models and excellent agreement with recent experimental data was noted. EOS parameters required are obtained from first principles calculations. Shock induced melting of α−Ti3SiC2 is predicted to occur at ∼295GPa. Structural, mechanical, dynamical properties and stability of α−Ti3SiC2 at ambient and high-pressure are studied using ab-initio calculations. Discrepancy exists in literature regarding prediction of α to β phase transition in Ti3SiC2. We observed the transition to occur at around 200GPa during isothermal compression at 300 K but not under shock loading.