| 引用本文格式: Zheng Peng,Hou Ting-Ping,Lin Heng-Fu,Li Yu,Liu Wu-Ming,Wu Kai-Ming. First-principles calculation of thermodynamic properties of alloy carbide Fe3Mo3C at high temperature and pressure [J]. J. At. Mol. Phys., 2023, 40(3): 034001 (in Chinese) 郑鹏,侯廷平,林恒福,李钰,刘伍明,吴开明. 高温高压下合金碳化物Fe3Mo3C热力学性质的第一性原理计算 [J]. 原子与分子物理学报, 2023, 40(3): 034001] |
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| 高温高压下合金碳化物Fe3Mo3C热力学性质的第一性原理计算 |
| First-principles calculation of thermodynamic properties of alloy carbide Fe3Mo3C at high temperature and pressure |
| 摘要点击 672 全文点击 414 投稿时间：2022-01-21 修订日期：2022-02-17 |
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| DOI编号
10.19855/j.1000-0364.2023.034001 |
| 中文关键词
第一性原理 德拜模型 合金碳化物 热力学性质 |
| 英文关键词
First-principles Debye model Alloy carbide Thermodynamic properties |
| 基金项目
国家自然科学基金 |
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| 中文摘要
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| 基于平面波赝势密度泛函理论的第一性原理与准谐德拜模型结合的方法研究了高温高压下合金碳化物Fe3Mo3C的热力学性质。在压强范围为0~40 GPa和温度范围为0~1200 K的条件下，Fe3Mo3C的体积比V/V0、体弹性模量B和德拜温度θ受压强的影响比温度更大。温度一定时，体弹性模量和德拜温度随压强的增大而迅速增大。Fe3Mo3C的热容C_v、熵S以及热膨胀系数α受温度的影响较压强更大。压强一定时，材料的热容、熵以及热膨胀系数均随温度升高单调增大，其中，热容和热膨胀系数随温度先快速上升后趋于平缓，最后热容接近于Dulong-Petit极限。 |
| 英文摘要
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| The thermodynamic properties of alloy carbide Fe3Mo3C are studied by combining density functional theory with quasi-harmonic Debye model at high temperature and high pressure. The ranges of pressure and temperature belong to 0~40GPa and 0~1200K, respectively. The calculated results show that the influences of pressure on volume ratio V/V0, bulk elastic modulus B and Debye temperature θ are greater than those of temperature. When the temperature is constant, bulk elastic modulus and Debye temperature increase rapidly with the increase of pressure. Compared with the influences of the pressure on the heat capacity C_v, entropy S and thermal expansion coefficient α, the temperature provides higher priority. When the pressure remains constant, the three physical parameters (C_v, S and α) all increase monotonically with temperature increasing. The heat capacity and thermal expansion coefficient increase rapidly with the temperature at first, then tend to be flat, and finally are close to the Dulong-Petit limit. |
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