| 引用本文格式: Yu Bai-Shu,Jiao Mu-Xin,Yang Xue-Nan,Zeng Zhao-Yi. First-Principles Study on the Phase Transition and Thermodynamic Properties of Fe2S under High Pressure [J]. J. At. Mol. Phys., 2025, 42(5): 054001 (in Chinese) [余柏树,焦亩鑫,杨学楠,曾召益. 高压下Fe2S的相变及热力学性质的第一性原理研究 [J]. 原子与分子物理学报, 2025, 42(5): 054001] |
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| 高压下Fe2S的相变及热力学性质的第一性原理研究 |
| First-Principles Study on the Phase Transition and Thermodynamic Properties of Fe2S under High Pressure |
| 摘要点击 84 全文点击 4 投稿时间：2024-01-25 修订日期：2024-02-03 |
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| DOI编号
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| 中文关键词
相变 弹性性质 热力学性质 第一性原理 |
| 英文关键词
Phase Transition Elastic Properties Thermodynamic Properties First-Principles |
| 基金项目
省市自然科学基金 |
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| 中文摘要
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| 本文采用基于密度泛函理论的赝势平面波方法研究了高压下Fe2S的结构相变、弹性性质和热力学性质. 计算表明, 当压强增加到124±10 GPa时, Fe2S(Co2P型)的晶格常数发生了突变, 轴向比c/a从1.20跃迁到1.35, 向C37结构(Co2Si型)转变. 弹性模量的计算结果也证实了Fe2S的这一结构相变. 根据弹性模量, 获得了高压下Fe2S的声速,相对于纯Fe, S元素提升了纵波声速. 通过准谐德拜模型预测了200 GPa, 2000 K范围内Fe2S的热力学性质. |
| 英文摘要
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| The structural phase transition, elastic, and thermodynamic properties of Fe2S under high pressure are investigated by using the spin-polarized generalized gradient approximation within density-functional theory. It is found that the phase transition of Fe2S from C23 structure (Co2P-type) to C37 structure (Co2Si-type) at 124±10 GPa, and the axial ratio c/a jumping from 1.20 to 1.35. The calculated elastic modulus also confirms this structural phase transition. The results of sound velocity of Fe2S show that the S element increases the longitudinal sound velocity compared to pure Fe. |
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