Abstract
The influence of pressure (0–50 GPa) on mechanical properties and thermodynamic behaviors of Al2Si4Sr3 compound has been investigated by performing first-principles calculations. It is found that the formation energy of Al2Si4Sr3 compound is −25.64 kJ/mol at 0 GPa. The results show that Al2Si4Sr3 is dynamically and thermodynamically stable under pressure. Moreover, the calculated elastic constants showed that Al2Si4Sr3 possesses the maximum bulk modulus of 187.35 GPa and the minimum microhardness of 1.588 GPa at 40 GPa. In addition, it is shown that the Debye temperature and minimum thermal conductivity are increasing to 651.63 K and 0.086 Wm−1K−1 at 45 GPa, respectively. The analysis of electronic structures revealed that the Si–Sr and Al–Sr in (010) plane can form the ionic and covalent bonds, respectively, whereas Al–Sr ionic bonds turn to be anti-bonding states under pressure.
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