Dislocations and heat conduction are essential components that influence properties and performance of crystalline materials, yet the modelling of which remains challenging partly due to their multiscale nature that necessitates simultaneously resolving the short-range dislocation core, the long-range dislocation elastic field, and the transport of heat carriers such as phonons with a wide range of characteristic length scale. In this context, multiscale materials modelling based on atomistic/continuum coupling has attracted increased attention within the materials science community. In this paper, we review key characteristics of five representative atomistic/continuum coupling approaches, including the atomistic-to-continuum method, the bridging domain method, the concurrent atomistic–continuum method, the coupled atomistic/discrete-dislocation method, and the quasicontinuum method, as well as their applications to dislocations, heat conduction, and dislocation/phonon interactions in crystalline materials. Through problem-centric comparisons, we shed light on the advantages and limitations of each method, as well as the path towards enabling them to effectively model various material problems in engineering from nano- to mesoscale.

中文翻译：

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模拟晶体材料中的位错和热传导：原子/连续耦合方法

位错和热传导是影响晶体材料的性能和性能的重要组成部分，但其建模仍然具有挑战性，部分原因是由于其多尺度性质，因此必须同时解析短程位错核，长程位错弹性场和晶体。具有各种特征长度尺度的热载体（如声子）的运输。在这种情况下，基于原子/连续性耦合的多尺度材料建模在材料科学界引起了越来越多的关注。在本文中，我们回顾了五种代表性的原子/连续体耦合方法的关键特征，包括原子-连续体方法，桥接域方法，并行原子-连续方法，耦合的原子/离散位错方法和准连续谱方法，以及它们在晶体材料中的位错，导热和位错/声子相互作用中的应用。通过以问题为中心的比较，我们揭示了每种方法的优点和局限性，以及使他们能够有效地对从纳米到中尺度的工程中各种材料问题进行建模的途径。