Comparison and Assessment of Different Interatomic Potentials for Simulation of Silicon Carbide
Interatomic potentials play a crucial role in the molecular dynamics (MD) simulation of silicon carbide (SiC). However, the ability of interatomic potentials to accurately describe certain physical properties of SiC has yet to be confirmed, particularly for hexagonal SiC. In this study, the mechanic...
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2023-12-01
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| author | Jiajie Yu Xiyue Dai Jiayuan Li Anqi Luo Yifang Ouyang Yulu Zhou |
| author_facet | Jiajie Yu Xiyue Dai Jiayuan Li Anqi Luo Yifang Ouyang Yulu Zhou |
| author_sort | Jiajie Yu |
| collection | DOAJ |
| description | Interatomic potentials play a crucial role in the molecular dynamics (MD) simulation of silicon carbide (SiC). However, the ability of interatomic potentials to accurately describe certain physical properties of SiC has yet to be confirmed, particularly for hexagonal SiC. In this study, the mechanical, thermal, and defect properties of four SiC structures (3C-, 2H-, 4H-, and 6H-SiC) have been calculated with multiple interatomic potentials using the MD method, and then compared with the results obtained from density functional theory and experiments to assess the descriptive capabilities of these interatomic potentials. The results indicate that the T05 potential is suitable for describing the elastic constant and modulus of SiC. Thermal calculations show that the Vashishta, environment-dependent interatomic potential (EDIP), and modified embedded atom method (MEAM) potentials effectively describe the vibrational properties of SiC, and the T90 potential provides a better description of the thermal conductivity of SiC. The EDIP potential has a significant advantage in describing point defect formation energy in hexagonal SiC, and the GW potential is suitable for describing vacancy migration in hexagonal SiC. Furthermore, the T90 and T94 potentials can effectively predict the surface energies of the three low-index surfaces of 3C-SiC, and the Vashishta potential exhibits excellent capabilities in describing stacking fault properties in SiC. This work will be helpful for selecting a potential for SiC simulations. |
| first_indexed | 2024-03-08T15:02:33Z |
| format | Article |
| id | doaj.art-8aa92c0f00b242689e599f31702bdc74 |
| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-03-08T15:02:33Z |
| publishDate | 2023-12-01 |
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| spelling | doaj.art-8aa92c0f00b242689e599f31702bdc742024-01-10T15:02:47ZengMDPI AGMaterials1996-19442023-12-0117115010.3390/ma17010150Comparison and Assessment of Different Interatomic Potentials for Simulation of Silicon CarbideJiajie Yu0Xiyue Dai1Jiayuan Li2Anqi Luo3Yifang Ouyang4Yulu Zhou5Center on Nanoenergy Research, Guangxi Colleges and Universities Key Laboratory of Blue Energy and Systems Integration, Carbon Peak and Neutrality Science and Technology Development Institute, School of Physical Science & Technology, Guangxi University, Nanning 530004, ChinaCenter on Nanoenergy Research, Guangxi Colleges and Universities Key Laboratory of Blue Energy and Systems Integration, Carbon Peak and Neutrality Science and Technology Development Institute, School of Physical Science & Technology, Guangxi University, Nanning 530004, ChinaCenter on Nanoenergy Research, Guangxi Colleges and Universities Key Laboratory of Blue Energy and Systems Integration, Carbon Peak and Neutrality Science and Technology Development Institute, School of Physical Science & Technology, Guangxi University, Nanning 530004, ChinaCenter on Nanoenergy Research, Guangxi Colleges and Universities Key Laboratory of Blue Energy and Systems Integration, Carbon Peak and Neutrality Science and Technology Development Institute, School of Physical Science & Technology, Guangxi University, Nanning 530004, ChinaCenter on Nanoenergy Research, Guangxi Colleges and Universities Key Laboratory of Blue Energy and Systems Integration, Carbon Peak and Neutrality Science and Technology Development Institute, School of Physical Science & Technology, Guangxi University, Nanning 530004, ChinaCenter on Nanoenergy Research, Guangxi Colleges and Universities Key Laboratory of Blue Energy and Systems Integration, Carbon Peak and Neutrality Science and Technology Development Institute, School of Physical Science & Technology, Guangxi University, Nanning 530004, ChinaInteratomic potentials play a crucial role in the molecular dynamics (MD) simulation of silicon carbide (SiC). However, the ability of interatomic potentials to accurately describe certain physical properties of SiC has yet to be confirmed, particularly for hexagonal SiC. In this study, the mechanical, thermal, and defect properties of four SiC structures (3C-, 2H-, 4H-, and 6H-SiC) have been calculated with multiple interatomic potentials using the MD method, and then compared with the results obtained from density functional theory and experiments to assess the descriptive capabilities of these interatomic potentials. The results indicate that the T05 potential is suitable for describing the elastic constant and modulus of SiC. Thermal calculations show that the Vashishta, environment-dependent interatomic potential (EDIP), and modified embedded atom method (MEAM) potentials effectively describe the vibrational properties of SiC, and the T90 potential provides a better description of the thermal conductivity of SiC. The EDIP potential has a significant advantage in describing point defect formation energy in hexagonal SiC, and the GW potential is suitable for describing vacancy migration in hexagonal SiC. Furthermore, the T90 and T94 potentials can effectively predict the surface energies of the three low-index surfaces of 3C-SiC, and the Vashishta potential exhibits excellent capabilities in describing stacking fault properties in SiC. This work will be helpful for selecting a potential for SiC simulations.https://www.mdpi.com/1996-1944/17/1/150silicon carbideinteratomic potentialsmechanical propertiesthermal propertiesdefectsmolecular dynamics simulation |
| spellingShingle | Jiajie Yu Xiyue Dai Jiayuan Li Anqi Luo Yifang Ouyang Yulu Zhou Comparison and Assessment of Different Interatomic Potentials for Simulation of Silicon Carbide Materials silicon carbide interatomic potentials mechanical properties thermal properties defects molecular dynamics simulation |
| title | Comparison and Assessment of Different Interatomic Potentials for Simulation of Silicon Carbide |
| title_full | Comparison and Assessment of Different Interatomic Potentials for Simulation of Silicon Carbide |
| title_fullStr | Comparison and Assessment of Different Interatomic Potentials for Simulation of Silicon Carbide |
| title_full_unstemmed | Comparison and Assessment of Different Interatomic Potentials for Simulation of Silicon Carbide |
| title_short | Comparison and Assessment of Different Interatomic Potentials for Simulation of Silicon Carbide |
| title_sort | comparison and assessment of different interatomic potentials for simulation of silicon carbide |
| topic | silicon carbide interatomic potentials mechanical properties thermal properties defects molecular dynamics simulation |
| url | https://www.mdpi.com/1996-1944/17/1/150 |
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