Molecular Dynamics Simulation Studies of Properties, Preparation, and Performance of Silicon Carbide Materials: A Review

Abstract

Silicon carbide (SiC) materials are widely applied in the field of nuclear materials and semiconductor materials due to their excellent radiation resistance, thermal conductivity, oxidation resistance, and mechanical strength. The molecular dynamics (MD) simulation is an important method to study the properties, preparation, and performance of SiC materials. It has significant advantages at the atomic scale. The common potential functions for MD simulations of silicon carbide materials were summarized firstly based on extensive literatures. The key parameters, complexity, and application scope were compared and analyzed. Then, the MD simulation of SiC properties, preparation, and performance was comprehensively overviewed. The current studies of MD simulation methods and applications of SiC materials were systematically summarized. It was found that the Tersoff potential was the most widely applied potential function for the MD simulation of SiC materials. The construction of more accurate potential functions for special application fields was an important development trend of potential functions. In the MD simulation of SiC properties, the thermal properties and mechanical properties, including thermal conductivity, hardness, elastic modulus, etc., were mainly studied. The correlation between MD simulations of microscopic processes and the properties of macroscopic materials, as well as the methods for obtaining different property parameters, were summarized. In the MD simulation of SiC preparation, ion implantation, polishing, sputtering, deposition, crystal growth, amorphization, etc., were mainly studied. The chemical vapor deposition (CVD) and sintering methods commonly applied in the preparation of SiC nuclear materials were reported rarely and needed to be further studied. In the MD simulation of SiC performance, most of the present studies were related to SiC applications in the nuclear energy research. The irradiation damage simulation in the field of nuclear materials was studied most widely. It can be found that SiC materials in the field of nuclear materials study were a very important topic. Finally, the future perspective of MD simulation studies of SiC materials were given, and development suggestions were summarized. This paper is helpful for understanding and mastering the general method of computation material science aimed at the multi-level analysis. It also has a good reference value in the field of SiC material study and MD method study.

Robust Thermal Transport across the Surface-Active Bonding SiC-on-SiC

“…The time step of the MD is set to 0.5 fs. The modified embedded atomic method (MEAM) potential is used to describe atomic interaction in SiC. , This potential has been validated for accurately predicting the thermal transport properties of SiC . An equilibration was first performed for 500 ps in the NVT ensemble.…”

“…42,43 This potential has been validated for accurately predicting the thermal transport properties of SiC. 44 An equilibration was first performed for 500 ps in the NVT ensemble. Then, the simulation was switched to a microcanonical ensemble (NVE) and the temperatures of two ends of the system were controlled through the Langevin thermostat.…”

Amorphous SiC Thin Films Deposited by Plasma-Enhanced Chemical Vapor Deposition for Passivation in Biomedical Devices

“…Application areas for a-SiC are also expected to increase, with recent results in ultrahard materials [ 126 ], as a platform for functionalization in biosensors [ 135 ], and as a platform for photoelectrochemical CO 2 conversion [ 136 ]. Furthermore, new characterization techniques for C-based materials and amorphous materials could open up new possibilities for optimization, such as thermal-optic effects studied using two-wave mixing [ 137 ], bandgap measurements using Kelvin force microscopy [ 138 ], structural determination using atomic resolution electron tomography [ 139 ], and material simulations using molecular dynamics [ 140 , 141 ]. As a-SiC becomes easier to be reliably produced with a wider variety of optimized properties, it will see increasing use in novel devices.…”

A theoretical study of the electronic properties of hydrogenated spherical‐like SiC quantum dots with C‐rich and Si‐rich compositions

“…It has a wide bandgap, high thermal conductivity, high electron mobility, and high chemical stability [1, 2]. As a result, it is ideal for use in electronic devices, high‐temperature applications, and radiation‐resistant materials [3]. Nowadays, it is possible to change the properties of bulk material by the modification of some features such as the size, shape, composition type, concentration of dopants, defects, and surface passivation [4–6].…”