应用于激光沉积的相场晶体模型:综述。

IF 2.3 2区 物理与天体物理 Q3 CHEMISTRY, PHYSICAL
Structural Dynamics-Us Pub Date : 2024-01-31 eCollection Date: 2024-01-01 DOI:10.1063/4.0000226
Duncan Burns, Nikolas Provatas, Martin Grant
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引用次数: 0

摘要

在本文中,我们探讨了相场晶体 (PFC) 理论的应用,这是一种原子-连续混合方法,用于对激光沉积过程中遇到的纳米结构动力学进行建模。我们首先概述了 PFC 方法,重点介绍了将声子和热传输机制纳入其中的最新进展。为了模拟激光加热,通过应用初始随机波动将能量沉积到一些多晶二维样品上。我们首先展示了该模型模拟等温极限激光加热后塑性和再结晶事件的能力。重要的是,我们还证明了足够的动能可导致空化,从而抑制冲击波的传播。随后,我们采用新开发的热密度 PFC 理论(被称为热场晶体 (TFC))来研究非等温条件下多晶样品的激光加热。我们观察到,与有序化相关的转变潜热可导致持久的陨变结构和缺陷,其愈合率与热扩散相关。最后,我们说明了 TFC 模型模拟的晶格温度与传统电子-声子双温模型的预测结果在本质上是一致的。我们希望我们新的 TFC 形式主义能在预测快速激光加热和再凝固过程产生的瞬态结构方面发挥作用。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Phase field crystal models with applications to laser deposition: A review.

In this article, we address the application of phase field crystal (PFC) theory, a hybrid atomistic-continuum approach, for modeling nanostructure kinetics encountered in laser deposition. We first provide an overview of the PFC methodology, highlighting recent advances to incorporate phononic and heat transport mechanisms. To simulate laser heating, energy is deposited onto a number of polycrystalline, two-dimensional samples through the application of initial stochastic fluctuations. We first demonstrate the ability of the model to simulate plasticity and recrystallization events that follow laser heating in the isothermal limit. Importantly, we also show that sufficient kinetic energy can cause voiding, which serves to suppress shock propagation. We subsequently employ a newly developed thermo-density PFC theory, coined thermal field crystal (TFC), to investigate laser heating of polycrystalline samples under non-isothermal conditions. We observe that the latent heat of transition associated with ordering can lead to long lasting metastable structures and defects, with a healing rate linked to the thermal diffusion. Finally, we illustrate that the lattice temperature simulated by the TFC model is in qualitative agreement with predictions of conventional electron-phonon two-temperature models. We expect that our new TFC formalism can be useful for predicting transient structures that result from rapid laser heating and re-solidification processes.

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来源期刊
Structural Dynamics-Us
Structural Dynamics-Us CHEMISTRY, PHYSICALPHYSICS, ATOMIC, MOLECU-PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
CiteScore
5.50
自引率
3.60%
发文量
24
审稿时长
16 weeks
期刊介绍: Structural Dynamics focuses on the recent developments in experimental and theoretical methods and techniques that allow a visualization of the electronic and geometric structural changes in real time of chemical, biological, and condensed-matter systems. The community of scientists and engineers working on structural dynamics in such diverse systems often use similar instrumentation and methods. The journal welcomes articles dealing with fundamental problems of electronic and structural dynamics that are tackled by new methods, such as: Time-resolved X-ray and electron diffraction and scattering, Coherent diffractive imaging, Time-resolved X-ray spectroscopies (absorption, emission, resonant inelastic scattering, etc.), Time-resolved electron energy loss spectroscopy (EELS) and electron microscopy, Time-resolved photoelectron spectroscopies (UPS, XPS, ARPES, etc.), Multidimensional spectroscopies in the infrared, the visible and the ultraviolet, Nonlinear spectroscopies in the VUV, the soft and the hard X-ray domains, Theory and computational methods and algorithms for the analysis and description of structuraldynamics and their associated experimental signals. These new methods are enabled by new instrumentation, such as: X-ray free electron lasers, which provide flux, coherence, and time resolution, New sources of ultrashort electron pulses, New sources of ultrashort vacuum ultraviolet (VUV) to hard X-ray pulses, such as high-harmonic generation (HHG) sources or plasma-based sources, New sources of ultrashort infrared and terahertz (THz) radiation, New detectors for X-rays and electrons, New sample handling and delivery schemes, New computational capabilities.
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