关于 CdS 弹性和热力学性质的理论研究

IF 17.7 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Accounts of Chemical Research Pub Date : 2024-01-01 DOI:10.15251/cl.2024.211.39

G. Hao, H. Hou, S. R. Zhang, L. Xie

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引用次数: 0

摘要

利用基于密度泛函理论（DFT）的第一原理伪势平面波法计算了 CdS 的物理性质。计算得出的晶格参数和弹性常数与其他理论值吻合良好，并根据玻恩力学稳定性条件确定了晶体的结构稳定性。利用准谐波 Debye 模型成功研究了高温高压下 CdS 的 Debye 温度、Grüneisen 参数、热容量和热膨胀系数。压力对热膨胀系数和德拜温度的影响大于温度。热容量随着压力的增加而减小。在高温高压下，热容量接近杜龙-佩蒂特极限。

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Theoretical study on the elastic and thermodynamic properties of CdS

The physical properties of CdS is calculated by using the first principles pseudopotential plane wave method based on density functional theory (DFT). The calculated lattice parameters and elastic constants agree well with other theoretical values, and the crystal is determined to be structurally stable by the Born mechanical stability condition. The Debye temperature, Grüneisen parameters, heat capacity and thermal expansion coefficient of CdS under high temperature and high pressure were studied successfully by using the quasi-harmonic Debye model. The influence of pressure on thermal expansion coefficient and Debye temperature is greater than that of temperature. The heat capacity decreases with the increase of pressure. At high temperature and high pressure, the heat capacity approaches the Dulong-Petit limit.

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来源期刊

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.