第一性原理研究Re的热力学性质

稀有金属材料与工程, 2013, 42(7): 1454-1458.

第一性原理研究Re的热力学性质

李强 ^1, , 黄多辉 ^2, , 曹启龙 ^3, , 王藩侯 ^4,

1.宜宾学院,四川宜宾644000

2.宜宾学院,四川宜宾644000;四川大学,四川成都610065

3.宜宾学院,四川宜宾644000

4.宜宾学院,四川宜宾644000

基金项目: 四川省教育厅基金(09ZC048) 冲击波物理与爆轰物理国防科技重点实验室基金

关键词： Debye-Grüneisen模型 , 第一性原理 , Re , 热力学

Thermodynamics Property Study of Re by the First-Principle

Li Qiang ^1, , Huang Duohui ^2, , Cao Qilong ^3, , Wang Fanhou ^4,

1.宜宾学院,四川宜宾644000

2.宜宾学院,四川宜宾644000;四川大学,四川成都610065

3.宜宾学院,四川宜宾644000

4.宜宾学院,四川宜宾644000

Keywords： Debye-Grüneisen , first-principles , Re , thermodynamics

基于准谐Debye-Grüneisen模型,运用第一性原理缀加投影平面波方法研究了Re的热力学性质,拟合了Re的状态方程,计算了Re不同压强下弹性模量、吉布斯自由能、焓、熵、热容和体膨胀系数随温度的变化关系.结果表明:采用八阶Birch-Mumaghan方程拟合得到的Re压强-体积曲线与实验测量结果吻合较好；计算的零压下吉布斯自由能、焓、熵、热容和体膨胀系数随温度的变化均与实验值符合较好；在零压,50、100、150和200 GPa压强下,Re的弹性模量和吉布斯自由能随温度升高而减小；焓、熵随温度升高而增加；Re的电子等容热容随温度线性增加,晶格振动等容热容在低温下符合T3幂次规律并随温度增加而迅速增大,且在高温时逐渐接近Dulong-Petit极限；预测的德拜温度约为430 K,与实验结果一致.

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