Phase stability of Ti3SiC2 at elevated temperatures

Ti3SiC2 demonstrates flow stress anomaly at approximately 1173 K [Sun Z, Zhou Y, Zhou J. Philos Mag Lett 2000;80:289], which cannot be understood using the Kear-Wilsdorf theory. Here we show by ab initio total energy calculations and ab initio molecular dynamics simulations that the flow stress anomaly in Ti3SiC2 may be understood based on the phase transformation from alpha- to beta-Ti3SiC2 at about 1000 K. These results are of importance for understanding the behavior of Ti3SiC2 at elevated temperatures. (c) 2005 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.