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云师大物电学院王洪恩在硅酸盐top期刊《Ceramics International》发表最新研究成果

已有 716 次阅读 2024-12-2 19:14 |个人分类:云师大研究|系统分类:论文交流

2024年11月22日,Elsevier 旗下top期刊《Ceramics International》在线发表了云南师范大学物理与电子信息学院王洪恩教授团队的最新研究成果《First-Principles Investigation of the Structural, Electronic, and Thermodynamic Properties of M3AC2 MAX Phases under Varying Temperature and Pressure》。云南师范大学物理与电子信息学院王洪恩教授为通讯作者。

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https://www.sciencedirect.com/science/article/pii/S0272884224054440

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Abstract

This study employs first-principles (DFT) simulations to investigate the structural, electronic, and thermodynamic properties of hexagonal M3AC2 (M = Ti, V; A = Al, Si) MAX phases. The structural stability of these materials was assessed by calculating their cohesive and formation energies. Among the compounds studied, Ti3SiC2 displayed the most negative cohesive energy of -2.18 eV/atom, indicating superior stability compared to Ti3AlC2 and V3AlC2. This high stability is attributed to robust metallic bonding in titanium. The thermodynamic properties of the M3AlC2 MAX phases were further analyzed under various temperatures and pressures using the quasi-harmonic Debye approximation. This approach enabled an exploration of temperature and pressure effects on several key properties, including heat capacity (Cv and Cp), bulk modulus, thermal expansion coefficient, Debye temperature, enthalpy, entropy, and Gibbs free energy. Results showed that the bulk modulus decreases with increasing temperature, but increases with pressure, while the Debye temperature exhibits an inverse trend. Heat capacities (Cv and Cp) rise with temperature due to increased atomic thermal velocity. In contrast, higher pressure reduces atomic thermal velocity, causing an opposing effect on heat capacities. Furthermore, the slope of the Gibbs free energy shows a slight increase under constant pressure. These findings, indicating enhanced thermodynamic properties, suggest that M3AC2 MAX phases, particularly Ti3SiC2, could be promising for applications requiring resistance to high-temperature fatigue, especially in a gas turbine engine.

扩展阅读:

云师大物电学院王洪恩教授和浙工大郑华均教授在《Advanced Functional Materials》发表研究成果

云师大物电学院王洪恩教授和郑小璐博士在《Journal of Materials Chemistry A》发表研究成果

云师大物电学院王洪恩教授在《ACS Sustainable Chemistry & Engineering》发表研究成果

云师大物电学院王洪恩教授在《Journal of Colloid and Interface Scienc》发表研究成果

云师大王洪恩教授与浙工大郑华均教授等在《Advanced Energy Materials》上合作发表最新研究成果

云师大王洪恩教授在top期刊《INFOMAT》上合作发表最新研究成果

云师大王洪恩教授在《Journal of Materials Chemistry A》上发表最新研究成果



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