Temperature dependent phase transition and negative thermal expansion of Hg2Cl2 compound: insights from first-principle DFT and Born-Oppenheimer on the fly molecular dynamics calculations

IF 1.3 4区材料科学 Q3 CRYSTALLOGRAPHY

Phase Transitions Pub Date : 2023-05-12 DOI:10.1080/01411594.2023.2209258

S. Ghosh, Joydeep Chowdhury

引用次数: 0

Abstract

ABSTRACT The paper is aimed to understand the key phonon modes that are responsible for the temperature dependent structural phase transition and negative thermal expansion of Hg2Cl2 compound for the first time with the aid of density functional theory and Born-Oppenheimer on the fly molecular dynamics calculations. The phonon dispersion spectra, phonon density of states and Grüneisen parameters for the body-centered tetragonal and base-centered orthorhombic phases of the compound have been explored in detail. The order parameter associated with the phase transition and its nature has also been reported herewith. We believe that the present study will not only help for futuristic designs of improved functionalized systems with Hg2Cl2 compound but also can augment their applications in thermoelectric conversion systems, fibre-optic communications, thermal expansion compensators and in fuel cells.

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Hg2Cl2化合物的温度相关相变和负热膨胀：第一性原理DFT和Born-Oppenheimer动态分子动力学计算的启示

摘要本文旨在借助密度泛函理论和Born-Oppenheimer动态分子动力学计算，首次了解Hg2Cl2化合物温度相关结构相变和负热膨胀的关键声子模式。详细研究了该化合物的体心四方相和基心正交相的声子色散谱、声子态密度和Grüneisen参数。本文还报道了与相变相关的有序参数及其性质。我们相信，本研究不仅有助于Hg2Cl2化合物的改进功能化系统的未来设计，而且可以扩大其在热电转换系统、光纤通信、热膨胀补偿器和燃料电池中的应用。

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

Phase Transitions 物理-晶体学

CiteScore

3.00

自引率

6.20%

发文量

审稿时长

1.4 months

期刊介绍： Phase Transitions is the only journal devoted exclusively to this important subject. It provides a focus for papers on most aspects of phase transitions in condensed matter. Although emphasis is placed primarily on experimental work, theoretical papers are welcome if they have some bearing on experimental results. The areas of interest include: -structural phase transitions (ferroelectric, ferroelastic, multiferroic, order-disorder, Jahn-Teller, etc.) under a range of external parameters (temperature, pressure, strain, electric/magnetic fields, etc.) -geophysical phase transitions -metal-insulator phase transitions -superconducting and superfluid transitions -magnetic phase transitions -critical phenomena and physical properties at phase transitions -liquid crystals -technological applications of phase transitions -quantum phase transitions Phase Transitions publishes both research papers and invited articles devoted to special topics. Major review papers are particularly welcome. A further emphasis of the journal is the publication of a selected number of small workshops, which are at the forefront of their field.