期刊信息
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- 刊名: 河北师范大学学报(自然科学版)Journal of Hebei Normal University (Natural Science)
- 主办: 河北师范大学
- ISSN: 1000-5854
- CN: 13-1061/N
- 中国科技核心期刊
- 中国期刊方阵入选期刊
- 中国高校优秀科技期刊
- 华北优秀期刊
- 河北省优秀科技期刊
碳化铪的弹性与热力学性质
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1. 宜宾学院实验与教学资源管理中心, 四川 宜宾644000;
2. 宜宾学院物理与电子工程学院, 四川 宜宾644000;
3. 计算物理四川省高校重点实验室, 四川 宜宾644000 -
DOI:
Elastic and Thermodynamic Properties of Hafnium Carbide
摘要/Abstract
运用基于密度泛函理论的超软赝势平面波方法对HfC晶体结构做了几何优化,得到与实验值相符的晶格参数,在压力为0~300GPa时对HfC的弹性常量做了计算,结果表明晶体结构是稳定的;利用准谐德拜模型研究了HfC在0~300GPa压力和0~3 800K温度下的热力学性质,得到:HfC晶体的等容热容、热膨胀系数和熵随温度的升高而增大,随压力的升高而减小,德拜温度随温度的升高而减小,随压力的升高而增大.
The elastic constants of Hafnium Carbide(HfC) were calculated under 0-300 GPa pressure by the first-principles calculation of plane wave ultra-soft pseudo-potential technology.The result show that the structure is stable.Based on the quasi-harmonic Debye model,the thermodynamic properties of HfC was obtained at the temperature from 0 to 3 800 K and pressure from 0 to 300 GPa.The heat capacity,thermal expansion coefficient and entropy of HfC increase by increasing temperature or decreasing pressure,while Debye temperature shows completly different behavior.