Elastic and mechanical properties of cubic metal arsenides (Ga, In and Al) under high-pressure: a simulation study

Semiconducting materials have played an important role in modern technological age. Group III-V materials have attracted much attention in electronic industry due to their structural, mechanical, electronic and thermodynamic properties predicted by calculations. This paper simulated the effect of pressure within the range of 0-100 GPa on the elastic constants and other related parameters, such as Young’s, bulk and shear moduli, Pugh ratio, Poisson ratio, anisotropy factor, degree of anisotropy and Kleinman parameter for gallium arsenide (GaAs), indium arsenide (InAs) and aluminum arsenide (AlAs) materials, using the Tersoff classical potential within ATK-force field.  Results showed that, increase in pressure enhanced the ductility of GaAs and InAs within the entire pressure domain, and between 10-40 GPa for AlAs material. AlAs was found to be brittle under 50-90 GPa, and unstable at 100 GPa. This may be due to occurrence of phase transition at these pressures. The obtained results at zero pressure are consistent with available experimental and theoretical data in literature.