Molecular Dynamics Modeling of Uniaxial Compression and Stretching of Silicon Carbide Polytypes: Strength and Structural Parameters Investigation

Abstract

This paper provides a brief review of silicon carbide’s prospective use in one of the most important areas of semiconductor electronics and materials science. The nature of silicon carbide polymorphic features – crystal lattice topology and atomic layer stacking are touched upon. A wide application of mechanical and structural properties of the most frequently quoted polytypes is considered in current research. The mathematical apparatus in the form of basic potentials describing the atomic-molecular bonding of crystals is given. The crystal lattice dynamics of 3C, 2H, 4H, 6H, 15R, 6O polytypes were calculated. The considered defect-free single crystal polytypes at the temperature range from –100°C to 1200°C under constant uniaxial compression and tensile strain in different crystallographic orientations were investigated by the method of classical molecular dynamics. The data of comparative curves: stress-compression/stretching, temperature law of Young’s modulus, and X-ray diffraction before and at the moment of crystal fracture, as well as piezoelectric constants were obtained. The analytical work carried out on the basis of the obtained data predisposes to the identification of the most promising silicon carbide phases for the semiconductor industry. This also explains the difference in the mechanical properties between polytypes. The theoretical study is in prospective both for experimenters, engineers and technologists, as well as come in handy for theorists developing computerized methods for the study of semiconductor materials.