| 合金碳化物(Fe,Mo)_3C的磁性及磁致热力学性质 |
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| 作者姓名： | 熊雨雷 侯廷平 李自华 林恒福 李钰 吴开明 |
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| 作者单位： | 武汉科技大学冶金工程过程系统科学湖北省重点实验室;武汉科技大学理学院;武汉科技大学国际钢铁研究院 |
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| 基金项目： | 国家自然科学基金重点资助项目(U1532268)；国家自然科学基金青年基金资助项目(11404249)；国家“111计划”资助项目(D18018)；冶金工业过程系统科学湖北省重点实验室开放基金重点项目(Z201701). |
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| 摘 要： | 利用基于第一性原理的VASP软件计算钢中合金碳化物(Fe,Mo)_3C在0 K、0 Pa的磁矩和形成能,利用热力学平衡软件MTDATA计算合金碳化物(Fe,Mo)_3C的化学自由能改变量,利用Weiss分子场理论计算合金碳化物在12 T强磁场下的磁自由能改变量。结果表明,合金碳化物(Fe,Mo)_3C的磁矩主要来源于不同Wyckoff位置的Fe原子,8d位置的Fe原子对磁矩的影响比4c位置的Fe原子更大,而Mo原子会使合金碳化物的磁矩降低;合金碳化物Fe_2MoC、Mo_3C的形成能为负,表明这两种合金碳化物比Fe_3C和FeMo_2C更稳定;另外,Mo原子会降低合金碳化物(Fe,Mo)_3C化学自由能改变量,增大其磁自由能改变量。
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| 关 键 词： | 耐热钢 Mo 合金碳化物 磁性 磁矩 热力学性质 |
| 收稿时间： | 2019/4/24 0:00:00 |
Magnetism and magnetic-field-induced thermodynamic properties of alloy carbides (Fe,Mo)3C |
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| Authors: | Xiong Yulei Hou Tingping Li Zihu Lin Hengfu Li Yu and Wu Kaiming |
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| Institution: | 1.Hubei Province Key Laboratory of Systems Science in Metallurgical Process, Wuhan University of Science and Technology, Wuhan 430081, China;2. College of Science, Wuhan University of Science and Technology, Wuhan 430065, China;3. International Research Institute for Steel Technology, Wuhan University of Science and Technology, Wuhan 430081, China,1.Hubei Province Key Laboratory of Systems Science in Metallurgical Process, Wuhan University of Science and Technology, Wuhan 430081, China;2. College of Science, Wuhan University of Science and Technology, Wuhan 430065, China;3. International Research Institute for Steel Technology, Wuhan University of Science and Technology, Wuhan 430081, China,1.Hubei Province Key Laboratory of Systems Science in Metallurgical Process, Wuhan University of Science and Technology, Wuhan 430081, China;2. College of Science, Wuhan University of Science and Technology, Wuhan 430065, China;3. International Research Institute for Steel Technology, Wuhan University of Science and Technology, Wuhan 430081, China,1.Hubei Province Key Laboratory of Systems Science in Metallurgical Process, Wuhan University of Science and Technology, Wuhan 430081, China;2. College of Science, Wuhan University of Science and Technology, Wuhan 430065, China;3. International Research Institute for Steel Technology, Wuhan University of Science and Technology, Wuhan 430081, China,1.Hubei Province Key Laboratory of Systems Science in Metallurgical Process, Wuhan University of Science and Technology, Wuhan 430081, China;2. College of Science, Wuhan University of Science and Technology, Wuhan 430065, China;3. International Research Institute for Steel Technology, Wuhan University of Science and Technology, Wuhan 430081, China and 1.Hubei Province Key Laboratory of Systems Science in Metallurgical Process, Wuhan University of Science and Technology, Wuhan 430081, China;2. College of Science, Wuhan University of Science and Technology, Wuhan 430065, China;3. International Research Institute for Steel Technology, Wuhan University of Science and Technology, Wuhan 430081, China |
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| Abstract: | By employing the first-principles-basd software VASP, the magnetic moment and forming energy of alloy carbides (Fe, Mo)3C at 0 K and 0 Pa were calculated. Besides, the chemical Gibbs free energy change as well as magnetic Gibbs free energy change under a 12 T high-intensity megnetic field were calculated by thermodynamic equilibrium software MTDATA and Weiss molecular field theory, respectively. The results show that the magnetic moment of alloy carbides (Fe, Mo)3C is mainly derived from Fe atoms at different Wyckoff positions. Fe atoms at 8d position have a greater influence on the magnetic moment than Fe atom at 4c position, while Mo atom would cause the decrease of magnetic moment of (Fe, Mo)3C. The formation energy of alloy carbides Fe2MoC and Mo3C is negative, indicating that these two carbides are more stable than Fe3C and FeMo2C. Moreover, higher Mo concentration in carbides leads to the decrease of chemical Gibbs free energy change and the increase of magnetic Gibbs free energy change. |
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| Keywords: | heat resistant steel Mo alloy carbide magnetism magnetic moment thermodynamic property |
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