First-Principles Investigation on Phase Stability, Mechanical Properties, Bonding Characteristic and Slip Properties of Ti-Co Binary Intermetallic Compounds

Abstract

Ti-Co binary intermetallic compounds have attracted lots of attention due to their excellent toughness and interesting anomalous ductility. However, systematic theoretical calculations of alloy properties of different Ti-Co compounds have not been properly investigated yet. In this work, first-principles calculations were performed to study the phase stability, mechanical properties bonding characteristic and slip properties of five Ti-Co binary compounds. The negative enthalpy of formation and cohesive energy showed that all the Ti-Co binary compounds were thermodynamically stable, and TiCo is the most mechanically stable one. According to the elastic stability criterion, these compounds are also mechanically stable. In addition, the mechanical anisotropy of Ti-Co compounds was analyzed by the anisotropy index and the three-dimensional surface of Young’s modulus, where Ti2Co shows the strongest anisotropy, and TiCo2(h) has weakest anisotropy. The phonon calculations of these compounds also show that all five Ti-Co compounds are thermodynamically stable. The density of states (DOS) and differential charge density distributions were analyzed to identify the chemical bonding characteristics of the Ti-Co binary compounds, which exhibit metal and covalent-like bonding and different magnetic properties. Finally, the plastic deformation mechanism of Ti-Co compounds was understood by calculating the generalized stacking fault energy (GSFE) of different slip systems. The anomalous ductility of TiCo and TiCo3 mainly arises from the complex slip system and the lower slip energy barrier of the compounds.