Negative thermal expansion in hexagonal VF3 predicted by first-principles calculation

IF 3.7 3区材料科学 Q1 INSTRUMENTS & INSTRUMENTATION

Smart Materials and Structures Pub Date : 2024-08-14 DOI:10.1088/1361-665x/ad6bd7

Dingfeng Yang, Hongxu Xia, Yurou Tang, Mingyu Pi, Yuanyuan Li

引用次数: 0

Abstract

Searching negative thermal expansion (NTE) materials is challenging. Herein, hexagonal VF₃ is predicted as a new NTE material for the first time. VF₃ displays NTE property in the temperature range from 0 to 380 K, and the minimum NTE coefficient(α) is approximately −4.68 × 10⁻⁶ K⁻¹ at 120 K. The NTE mechanism was ascribed to the vibrations of F atom with larger atomic displacement parameters, which dominates the negative Grüneisen parameters. The difference of minimum NTE coefficient between VF₃ and TiF₃ might be caused by their different chemical bond strength between Ti–F and V–F. This research provides a deeper understanding between NTE and crystal structure.

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通过第一原理计算预测六边形 VF3 的负热膨胀率

寻找负热膨胀（NTE）材料极具挑战性。本文首次将六方 VF3 预测为一种新型负热膨胀材料。VF3 在 0 至 380 K 的温度范围内显示出 NTE 特性，120 K 时的最小 NTE 系数（α）约为 -4.68 × 10-6 K-1。VF3 和 TiF3 之间最小 NTE 系数的差异可能是由于 Ti-F 和 V-F 之间的化学键强度不同造成的。这项研究加深了对 NTE 与晶体结构之间的理解。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Smart Materials and Structures 工程技术-材料科学：综合

CiteScore

7.50

自引率

12.20%

发文量

317

审稿时长

3 months

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