Nonequilibrium Green’s functions (NEGF) in vibrational energy transport: a topical review

IF 2.7 3区 工程技术 Q2 ENGINEERING, MECHANICAL Nanoscale and Microscale Thermophysical Engineering Pub Date : 2021-01-02 DOI:10.1080/15567265.2021.1881193
C. Polanco
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引用次数: 9

Abstract

ABSTRACT Recent advances in fabrication techniques have enabled the development of materials sculpted at the nanoscale (~10 nm). These “nano-materials” could revolutionize thermal management technologies by providing novel ways to manipulate energy propagation in solids. Atomistic simulations are critical to forging this revolution, given their ability to describe a system’s dynamics on an atom by atom basis. This topical review focuses on nonequilibrium Green’s functions (NEGF) simulations to model vibrational energy propagation at the nanoscale. NEGF is an atomistic and purely quantum mechanical approach well-suited to compute thermal transport in spatially varying systems such as “nano-materials.” This review presents the NEGF methodology from a top-to-bottom perspective, focusing on the concepts behind the mathematical expressions. We start describing the implementation of NEGF that assumes harmonic interatomic potentials (h-NEGF) and some recent advances that distinguish the transport contributions by different polarizations. This review also discusses the less common implementation of NEGF that includes the anharmonic terms of the potentials (a-NEGF), outlining existing approximations and standing challenges. Our success in tackling these challenges will determine whether we will harness the full potential of NEGF to describe thermal transport from a quantum mechanical standpoint.
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振动能量输运中的非平衡格林函数(NEGF):局部综述
最近制造技术的进步使纳米级(~10纳米)雕刻材料的发展成为可能。这些“纳米材料”可以通过提供新的方法来控制固体中的能量传播,从而彻底改变热管理技术。原子模拟对于推动这场革命至关重要,因为它们能够在原子的基础上描述系统的动力学。本专题综述着重于非平衡格林函数(NEGF)模拟,以模拟纳米尺度下的振动能量传播。NEGF是一种原子和纯量子力学方法,非常适合计算空间变化系统(如“纳米材料”)中的热输运。这篇综述从上到下的角度介绍了NEGF方法,重点是数学表达式背后的概念。我们首先描述了假设原子间调和势(h-NEGF)的NEGF的实现,以及区分不同极化的输运贡献的一些最新进展。本综述还讨论了不太常见的NEGF实现,包括势的非调和项(a-NEGF),概述了现有的近似和存在的挑战。我们能否成功应对这些挑战,将决定我们能否充分利用NEGF的潜力,从量子力学的角度来描述热输运。
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来源期刊
Nanoscale and Microscale Thermophysical Engineering
Nanoscale and Microscale Thermophysical Engineering 工程技术-材料科学:表征与测试
CiteScore
5.90
自引率
2.40%
发文量
12
审稿时长
3.3 months
期刊介绍: Nanoscale and Microscale Thermophysical Engineering is a journal covering the basic science and engineering of nanoscale and microscale energy and mass transport, conversion, and storage processes. In addition, the journal addresses the uses of these principles for device and system applications in the fields of energy, environment, information, medicine, and transportation. The journal publishes both original research articles and reviews of historical accounts, latest progresses, and future directions in this rapidly advancing field. Papers deal with such topics as: transport and interactions of electrons, phonons, photons, and spins in solids, interfacial energy transport and phase change processes, microscale and nanoscale fluid and mass transport and chemical reaction, molecular-level energy transport, storage, conversion, reaction, and phase transition, near field thermal radiation and plasmonic effects, ultrafast and high spatial resolution measurements, multi length and time scale modeling and computations, processing of nanostructured materials, including composites, micro and nanoscale manufacturing, energy conversion and storage devices and systems, thermal management devices and systems, microfluidic and nanofluidic devices and systems, molecular analysis devices and systems.
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