Nonequilibrium molecular dynamics study on thermal conductivity of spinel AB2O4
Spinel oxides with the formula AB2O4 are widely used in the design of materials for thermal barrier coatings, due to their low thermal expansion, thermal conductivity, and hydrogen diffusion. This study aims to identify spinel oxide ceramics that exhibit both low thermal conductivity and low thermal...
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Elsevier
2025-07-01
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| Series: | Materials & Design |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S0264127525005775 |
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| author | Jiaqi Liang Jiaxi Liu Yifan Jing Huicheng Yang Shengmin Zhou Yongpeng Xia Fen Xu Lixian Sun Pengru Huang |
| author_facet | Jiaqi Liang Jiaxi Liu Yifan Jing Huicheng Yang Shengmin Zhou Yongpeng Xia Fen Xu Lixian Sun Pengru Huang |
| author_sort | Jiaqi Liang |
| collection | DOAJ |
| description | Spinel oxides with the formula AB2O4 are widely used in the design of materials for thermal barrier coatings, due to their low thermal expansion, thermal conductivity, and hydrogen diffusion. This study aims to identify spinel oxide ceramics that exhibit both low thermal conductivity and low thermal expansion by developing a machine learning potential for spinel oxides containing cation elements such as Cu, Al, Cr, Co, Ni, and Fe. Employ machine learning to fit DFT calculation data to obtain interatomic potential functions for molecular dynamics simulations. Non-equilibrium molecular dynamics simulations were conducted to investigate the thermal conductivity and thermal expansion of these materials, focusing on the influence of temperature, elemental composition, grain boundaries, and antisite defects. The results reveal that the high-entropy oxide (CuNiAlCrCoFe)0.5O4 demonstrates a lower thermal conductivity and thermal expansion coefficient compared to other spinel oxides with different compositions, making it a promising candidate for thermal barrier coating applications. Moreover, in practical applications, the thermal conductivity of spinel oxides generally decreases as the temperature increases. For spinel oxides with the same composition, the thermal conductivity can be further reduced by the formation of grain boundaries and antisite defects during the material preparation process. |
| format | Article |
| id | doaj-art-934df8d1cfa0480894a83316220eef46 |
| institution | OA Journals |
| issn | 0264-1275 |
| language | English |
| publishDate | 2025-07-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Materials & Design |
| spelling | doaj-art-934df8d1cfa0480894a83316220eef462025-08-20T02:10:06ZengElsevierMaterials & Design0264-12752025-07-0125511415710.1016/j.matdes.2025.114157Nonequilibrium molecular dynamics study on thermal conductivity of spinel AB2O4Jiaqi Liang0Jiaxi Liu1Yifan Jing2Huicheng Yang3Shengmin Zhou4Yongpeng Xia5Fen Xu6Lixian Sun7Pengru Huang8School of Material Science and Engineering, Guilin University of Electronic Technology, Guangxi Key Laboratory of Information Materials, Guangxi Collaborative Innovation Center of Structure and Property for New Energy and Materials, Guilin 541004, ChinaSchool of Material Science and Engineering, Guilin University of Electronic Technology, Guangxi Key Laboratory of Information Materials, Guangxi Collaborative Innovation Center of Structure and Property for New Energy and Materials, Guilin 541004, China; School of Mechanical & Electrical Engineering, Guilin University of Electronic Technology, Guilin 541004, ChinaSchool of Material Science and Engineering, Guilin University of Electronic Technology, Guangxi Key Laboratory of Information Materials, Guangxi Collaborative Innovation Center of Structure and Property for New Energy and Materials, Guilin 541004, ChinaSchool of Material Science and Engineering, Guilin University of Electronic Technology, Guangxi Key Laboratory of Information Materials, Guangxi Collaborative Innovation Center of Structure and Property for New Energy and Materials, Guilin 541004, ChinaSchool of Material Science and Engineering, Guilin University of Electronic Technology, Guangxi Key Laboratory of Information Materials, Guangxi Collaborative Innovation Center of Structure and Property for New Energy and Materials, Guilin 541004, ChinaSchool of Material Science and Engineering, Guilin University of Electronic Technology, Guangxi Key Laboratory of Information Materials, Guangxi Collaborative Innovation Center of Structure and Property for New Energy and Materials, Guilin 541004, ChinaSchool of Material Science and Engineering, Guilin University of Electronic Technology, Guangxi Key Laboratory of Information Materials, Guangxi Collaborative Innovation Center of Structure and Property for New Energy and Materials, Guilin 541004, ChinaSchool of Material Science and Engineering, Guilin University of Electronic Technology, Guangxi Key Laboratory of Information Materials, Guangxi Collaborative Innovation Center of Structure and Property for New Energy and Materials, Guilin 541004, China; School of Mechanical & Electrical Engineering, Guilin University of Electronic Technology, Guilin 541004, China; Corresponding authors at: School of Material Science and Engineering, Guilin University of Electronic Technology, Guangxi Key Laboratory of Information Materials, Guangxi Collaborative Innovation Center of Structure and Property for New Energy and Materials, Guilin 541004, China.School of Material Science and Engineering, Guilin University of Electronic Technology, Guangxi Key Laboratory of Information Materials, Guangxi Collaborative Innovation Center of Structure and Property for New Energy and Materials, Guilin 541004, China; Institute for Functional Intelligent Materials, National University of Singapore, 117544, Singapore; Corresponding authors at: School of Material Science and Engineering, Guilin University of Electronic Technology, Guangxi Key Laboratory of Information Materials, Guangxi Collaborative Innovation Center of Structure and Property for New Energy and Materials, Guilin 541004, China.Spinel oxides with the formula AB2O4 are widely used in the design of materials for thermal barrier coatings, due to their low thermal expansion, thermal conductivity, and hydrogen diffusion. This study aims to identify spinel oxide ceramics that exhibit both low thermal conductivity and low thermal expansion by developing a machine learning potential for spinel oxides containing cation elements such as Cu, Al, Cr, Co, Ni, and Fe. Employ machine learning to fit DFT calculation data to obtain interatomic potential functions for molecular dynamics simulations. Non-equilibrium molecular dynamics simulations were conducted to investigate the thermal conductivity and thermal expansion of these materials, focusing on the influence of temperature, elemental composition, grain boundaries, and antisite defects. The results reveal that the high-entropy oxide (CuNiAlCrCoFe)0.5O4 demonstrates a lower thermal conductivity and thermal expansion coefficient compared to other spinel oxides with different compositions, making it a promising candidate for thermal barrier coating applications. Moreover, in practical applications, the thermal conductivity of spinel oxides generally decreases as the temperature increases. For spinel oxides with the same composition, the thermal conductivity can be further reduced by the formation of grain boundaries and antisite defects during the material preparation process.http://www.sciencedirect.com/science/article/pii/S0264127525005775Nonequilibrium molecular dynamicsThermal conductivitySpinel oxidesMachine learning potential |
| spellingShingle | Jiaqi Liang Jiaxi Liu Yifan Jing Huicheng Yang Shengmin Zhou Yongpeng Xia Fen Xu Lixian Sun Pengru Huang Nonequilibrium molecular dynamics study on thermal conductivity of spinel AB2O4 Materials & Design Nonequilibrium molecular dynamics Thermal conductivity Spinel oxides Machine learning potential |
| title | Nonequilibrium molecular dynamics study on thermal conductivity of spinel AB2O4 |
| title_full | Nonequilibrium molecular dynamics study on thermal conductivity of spinel AB2O4 |
| title_fullStr | Nonequilibrium molecular dynamics study on thermal conductivity of spinel AB2O4 |
| title_full_unstemmed | Nonequilibrium molecular dynamics study on thermal conductivity of spinel AB2O4 |
| title_short | Nonequilibrium molecular dynamics study on thermal conductivity of spinel AB2O4 |
| title_sort | nonequilibrium molecular dynamics study on thermal conductivity of spinel ab2o4 |
| topic | Nonequilibrium molecular dynamics Thermal conductivity Spinel oxides Machine learning potential |
| url | http://www.sciencedirect.com/science/article/pii/S0264127525005775 |
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