晶体 Cu 中塑性功与热量的转化:分子模拟的微观视角

Ronghao Shi, Pan Xiao, Rong Yang, Jun Wang
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摘要

塑性功转化为热量这一世纪难题具有争议性和挑战性。在这项工作中,我们对晶体 Cu 进行了二维和三维分子模拟,以研究塑性功转化为热量的微观机制。结果表明,热量的产生伴随着晶格的恢复,将缺陷的部分势能,即冷功储存能(SECW)转移为动能。因此,特定晶体学缺陷产生的热量与其 SECW 的变化量相对应。如果只在系统表面检测到微观结构和温度的变化,则会观察到热量产生的时滞。模拟结果是实验研究不可或缺的辅助工具,它揭示了塑性热如何受缺陷类型、传播路径和密度的影响,为实验中温度上升的时滞提供了纳米级解释。
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Conversion of plastic work to heat in crystal Cu: A microscopic view by molecular simulations
The century-long problem of conversion of plastic work to heat is controversial and challenging. In this work, 2D and 3D molecular simulations of crystal Cu are carried out to study the micro-mechanism of plastic work converting to heat. The results show that heat generation comes along with lattice restoration, transferring part of potential energy of defects, i.e., stored energy of cold work (SECW), to kinetic energy. As a result, specific crystallographic defects generate amounts of heat corresponding to variations of their SECW. If the change of microstructure and temperature are only detected at the surface of the system, the time lag of heat generation will be observed. The simulation results are indispensable accompaniments of experimental research, unveiling how plastic heat is affected by the type, propagation path, and density of defects, providing nano-scale explanations for the time lag of temperature rising in experiments.
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