First-principles study on the structural stabilities, electronic and elastic properties of Zr2Si alloy under pressure

The structural, elastic and electronic properties of Zr2Si alloy under pressure are investigated by first-principles calculation based on density-functional theory. The thermodynamic and mechanical properties of Zr2Si are predicted by calculating the pressure dependence of enthalpy of formation, elastic parameters and density of state. Our results show that Zr2Si is mechanically stable according to the elastic stability criteria and anisotropic with the Ba/Bc value. The Mulliken populations are calculated under pressure to explore the nature of elastic anisotropy of Zr2Si. In addition, bonding characteristics are discussed by analyzing the partial density of states, charge density distribution and Mulliken populations.

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► The structural, elastic and electronic properties of Zr2Si are first investigated.
► The pressure dependent elastic anisotropy of Zr2Si is discussed.
► The transformation between the brittleness and ductility under pressure is explored.
► Bonding characteristics are discussed based on the electronic properties.