Journal
CHEMICAL PHYSICS
Volume 573, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.chemphys.2023.112005
Keywords
Silicon carbide; Negative pressure; Molecular dynamics; Spinodal line
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We studied the mechanical properties of 3C-SiC under a wide range of pressures using molecular dynamics simulations. The simulation, based on an effective tight-binding Hamiltonian, showed good agreement with ab-initio density-functional-theory calculations. The results revealed the spinodal instability and metastability limits of the material as a function of temperature, providing insights into the behavior of crystalline semiconductors in unexplored regions of their phase diagrams.
Silicon carbide is a hard, semiconducting material presenting many polytypes, whose behavior under extreme conditions of pressure and temperature has attracted large interest. Here we study the mechanical properties of 3C-SiC over a wide range of pressures (compressive and tensile) by means of molecular dynamics simulations, using an effective tight-binding Hamiltonian to describe the interatomic interactions. The accuracy of this procedure has been checked by comparing results at T = 0 with those derived from ab-initio density-functional-theory calculations. This has allowed us to determine the metastability limits of this material and in particular the spinodal point (where the bulk modulus vanishes) as a function of temperature. At T = 300 K, the spinodal instability appears for a lattice parameter about 20% larger than that corresponding to ambient pressure. At this temperature, we find a spinodal pressure Ps = -43 GPa, which becomes less negative as temperature is raised (Ps = -37.9 GPa at 1500 K). These results pave the way for a deeper understanding of the behavior of crystalline semiconductors in a poorly known region of their phase diagrams.
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