Effects of ternary element additions on the generalized-stacking fault energy of Ti5Si3 in prismatic {11¯00}[0001] slip system: A first-principles study

Abstract A design map in regard to the generalized-stacking fault (GSF) energy is plotted for Ti5Si3 (Ti60Si36) alloying with 12 ternary elements in { 1 1 ¯ 00 } [ 0001 ] slip system. Hereinto, alloying elements occupy preferable Ti sites near slip planes. The elements with a larger radius difference from Ti tend to reduce the GSF energies more dramatically. Moreover, the elements smaller than Ti are more prone to decreasing GSF energies than those larger than Ti. Accordingly, the addition of ternary elements, like Ni, Cu and Co, will lead to an obvious decrease in GSF energies by 18.0%, 16.7% and 13.4% respectively, and therefore may facilitate the initiation of prismatic stacking faults and furthermore enhance ductility. Note that the decline of GSF energies is attributed to the weakening covalent bonds between slip planes with the introduction of ternary elements. Our calculations provide a guide to experiments on the design of Ti5Si3 compounds with tailored properties.