Unveiling the effect of temperature and porosity on mechanical behavior and thermal conductivity of GaTe membranes

Abstract

This study employs molecular dynamics and non-equilibrium molecular dynamics simulations to investigate the mechanical behavior and thermal conductivity of GaTe membranes (GTM) under the effects of temperature and porosity. Tensile simulations show that mechanical properties, including ultimate strength, Young's modulus, fracture strain, and toughness, decrease significantly as temperature increases. Uniaxial and biaxial loading conditions result in distinct fracture patterns and stress distributions, with biaxial tension leading to greater lattice instability. Introducing engineered porosity significantly reduces mechanical performance, with crack initiation and propagation strongly influenced by defect geometry and orientation. The thermal conductivity (TC) of GTM is highly sensitive to sample length, temperature, and porosity. Intrinsic TC values are estimated using length-dependent models, indicating strong phonon scattering in porous membranes. TC decreases with increasing temperature and porosity, as well as with reduced sample length, but is largely unaffected by changes in the temperature difference between the heat source and sink.