第一原理：不同参数对热膨胀系数的影响

IF 3.1 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Computational Materials Science Pub Date : 2025-03-26 DOI:10.1016/j.commatsci.2025.113843

Yiman Zhao , Zelong Gong , Zhibo Zhang , Guangyao Huang , Defeng Guo , Jinliang Ning , Kaihong Zheng

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引用次数: 0

摘要

热膨胀在评价材料的潜在应用和优化材料成分方面的作用越来越重要。然而，由于参数选择的不确定性，目前的热膨胀系数计算常常显示出相当大的变化。为了解决这个问题，我们系统地研究了各种参数对热膨胀系数的影响，使用准谐波近似，以TiC为例进行了研究。该研究为更精确地计算热膨胀系数提供了清晰而有价值的参考。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

First principles: Influence different parameters on the coefficient of thermal expansion

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First principles: Influence different parameters on the coefficient of thermal expansion

The role of thermal expansion is becoming increasingly significant for evaluating the potential applications of materials and optimizing their composition. However, current calculations of the coefficient of thermal expansion often show considerable variation due to uncertainties in parameter selection. To address this, we systematically investigated the influence of various parameters on the thermal expansion coefficient using the quasi-harmonic approximation, using TiC as a case study. This study provides a clear and valuable reference for more accurate calculations of the thermal expansion coefficient.

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来源期刊

Computational Materials Science 工程技术-材料科学：综合

CiteScore

6.50

自引率

6.10%

发文量

665

审稿时长

26 days

期刊介绍： The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.