Abstract
Abstract The first-principle calculations were selected to investigate the structure, elastic modulus, electronic properties and thermodynamic properties of three W3Si cubic structures (Pm-3m, Fm-3m and Pm-3n). The influence of pressure on the stability and elastic modulus of W3Si is further studied. Two novel W3Si phases: Pm-3m and Fm-3m are firstly found. The order of thermodynamic stability is Pm-3n > Fm-3m > Pm-3m. The bulk modulus and shear modulus of Pm-3n structure are up to 306.8 GPa and 157.1 GPa, respectively. In particular, the elastic modulus of Pm-3n structure is bigger than the Pm-3m and Fm-3n structures at the range of whole pressure. Compared to Pm-3m and Fm-3m structures, the high elastic modulus of Pm-3n structure is attributed to the role of the W–W and W–Si bonds. The high-temperature thermodynamic properties of W3Si are attributed to the vibration of Si atom. Finally, the order of Debye temperature is Pm-3n > Fm-3m > Pm-3m.
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