A significant enhancement in thermal conductivity of plastic crystals under compressive strain by deep potential molecular dynamics

IF 3.5 2区 物理与天体物理 Q2 PHYSICS, APPLIED Applied Physics Letters Pub Date : 2025-03-14 DOI:10.1063/5.0243420
Yangjun Qin, Zhicheng Zong, Junwei Che, Tianhao Li, Haisheng Fang, Nuo Yang
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引用次数: 0

Abstract

The unique properties of plastic crystals highlight their potential for use in solid-state refrigeration. However, their practical applications are limited by thermal hysteresis due to low thermal conductivity. In this study, the effect of compressive strain on the thermal transport properties of [(CH3)4N][FeCl4] was investigated using molecular dynamic simulation with a deep potential. It is found that the thermal conductivities along the [100], [010], [001], [101], and [011] directions are enhanced under 9% strain by 110%, 580%, 114%, 408%, and 268%, respectively. The underlying mechanisms are analyzed through vibrational density of states and spectral energy densities. The enhancement in thermal conductivity is primarily due to reduced phonon scattering. These findings offer theoretical insights for the practical application of plastic crystals in thermal management systems.
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来源期刊
Applied Physics Letters
Applied Physics Letters 物理-物理:应用
CiteScore
6.40
自引率
10.00%
发文量
1821
审稿时长
1.6 months
期刊介绍: Applied Physics Letters (APL) features concise, up-to-date reports on significant new findings in applied physics. Emphasizing rapid dissemination of key data and new physical insights, APL offers prompt publication of new experimental and theoretical papers reporting applications of physics phenomena to all branches of science, engineering, and modern technology. In addition to regular articles, the journal also publishes invited Fast Track, Perspectives, and in-depth Editorials which report on cutting-edge areas in applied physics. APL Perspectives are forward-looking invited letters which highlight recent developments or discoveries. Emphasis is placed on very recent developments, potentially disruptive technologies, open questions and possible solutions. They also include a mini-roadmap detailing where the community should direct efforts in order for the phenomena to be viable for application and the challenges associated with meeting that performance threshold. Perspectives are characterized by personal viewpoints and opinions of recognized experts in the field. Fast Track articles are invited original research articles that report results that are particularly novel and important or provide a significant advancement in an emerging field. Because of the urgency and scientific importance of the work, the peer review process is accelerated. If, during the review process, it becomes apparent that the paper does not meet the Fast Track criterion, it is returned to a normal track.
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