First-Principles Investigation on Phase Stability, Mechanical Properties, Bonding Characteristic and Slip Properties of Ti-Co Binary Intermetallic Compounds
نویسندگان
چکیده
Ti-Co binary intermetallic compounds have attracted lots of attention due to their excellent toughness and interesting anomalous ductility. However, systematic theoretical calculations alloy properties different not been properly investigated yet. In this work, first-principles were performed study the phase stability, mechanical bonding characteristic slip five compounds. The negative enthalpy formation cohesive energy showed that all thermodynamically stable, TiCo is most mechanically stable one. According elastic stability criterion, these are also stable. addition, anisotropy was analyzed by index three-dimensional surface Young’s modulus, where Ti2Co shows strongest anisotropy, TiCo2(h) has weakest anisotropy. phonon show density states (DOS) differential charge distributions identify chemical characteristics compounds, which exhibit metal covalent-like magnetic properties. Finally, plastic deformation mechanism understood calculating generalized stacking fault (GSFE) systems. ductility TiCo3 mainly arises from complex system lower barrier
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ژورنال
عنوان ژورنال: Metals
سال: 2023
ISSN: ['2075-4701']
DOI: https://doi.org/10.3390/met13030628