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首页> 外文期刊>Applied Physics >Insights into thermodynamic properties of CsCl-type HfTM (TM = Fe,Ru, Os) compounds from first-principles calculations
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Insights into thermodynamic properties of CsCl-type HfTM (TM = Fe,Ru, Os) compounds from first-principles calculations

机译：从第一原理计算中CSCl型HFTM（TM = Fe，Ru，OS）化合物的热力学性质的见解

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摘要

In this work, we used the first-principles calculations based on density functional theory and quasi-harmonic Debye to predict the electronic structures, phonon dispersions and thermodynamic properties of HfTM (TM = Fe, Ru, Os) compounds. The obtained phonon dispersions of HfTM indicate that they are thermodynamically stable. Moreover, HfFe, HfRu and HfOs show metallic properties from the electronic structures. The bulk moduli and thermal expansion coefficients of HfTM compounds under temperature of 0 ~ 1500 K and pressure of 0-20 GPa were considered, and the results indicate that the bulk modulus reduces as the temperature increases, and thermal expansion coefficient changes quickly to temperature at low temperatures. The order of thermal expansion coefficient is HfFe > HfRu > HfOs and that of thermal stability is HfOs > HfRu > HfFe. Besides, Debye temperature is opposite to the trend of Griineisen parameter under the same temperature and pressure.
机译：在这项工作中，我们利用基于密度泛函理论和准谐波德语的第一原理计算来预测HFTM（TM = Fe，Ru，OS）化合物的电子结构，声子分散和热力学性质。 HFTM的获得的声子分散体表明它们是热力学上稳定的。 此外，HFFE，HFFU和HFOS显示电子结构的金属性质。 考虑在温度为0〜1500k的温度和0-20GPa的压力下的块状模数和热膨胀系数，结果表明，随着温度的增加，大量模量减少，热膨胀系数快速变化到温度 低温。 热膨胀系数的顺序是HFFE> HFRU> HFOS，热稳定性的顺序是HFOS> HFRU> HFFE。 此外，Deybe温度与在相同温度和压力下Griineisen参数的趋势相反。

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  • 来源
    《Applied Physics》 |2021年第5期|312.1-312.11|共11页
  • 作者

    Jin Zhang; Hao Guo; Anran Chen; Yao Zhou; Jie Yang; Chong Wang; Tao Sun; Yu Yang;

  • 作者单位

    National Center for International Research On Photoelectric and Energy Materials School of Materials and Energy Yunnan University Kunming 650091 China;

    National Center for International Research On Photoelectric and Energy Materials School of Materials and Energy Yunnan University Kunming 650091 China;

    National Center for International Research On Photoelectric and Energy Materials School of Materials and Energy Yunnan University Kunming 650091 China;

    National Center for International Research On Photoelectric and Energy Materials School of Materials and Energy Yunnan University Kunming 650091 China;

    National Center for International Research On Photoelectric and Energy Materials School of Materials and Energy Yunnan University Kunming 650091 China;

    National Center for International Research On Photoelectric and Energy Materials School of Materials and Energy Yunnan University Kunming 650091 China;

    National Center for International Research On Photoelectric and Energy Materials School of Materials and Energy Yunnan University Kunming 650091 China;

    National Center for International Research On Photoelectric and Energy Materials School of Materials and Energy Yunnan University Kunming 650091 China;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    First-principles calculations; Hafnium compounds; Electronic structure; Thermodynamic properties;

    机译：第一原理计算;铪化合物;电子结构;热力学特性;

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