论文标题
金属原子建模中的不确定性量化及其对中尺度和连续性建模的影响
Uncertainty Quantification in Atomistic Modeling of Metals and its Effect on Mesoscale and Continuum Modeling A Review
论文作者
论文摘要
通过集成计算材料工程（ICME）方法设计下一代合金的设计依赖于多规模的计算机模拟，以便在难以进行实验时提供热力学特性。原子学方法（例如密度功能理论（DFT）和分子动力学（MD））已成功地预测了从未有过的化合物或相的从未有过的特性。但是，由于计算和UQ方法论挑战，很少报道DFT和MD结果的不确定性定量（UQ）。在过去的十年中，已经出现了减轻这一差距的研究。在热力学建模和信息交流的背景下，使用中尺度方法（例如相位场方法（PFM））和相图（Calphad）的计算来审查这些进步。使用金属的特性以铝为例说明了UQ的重要性，并突出了确定性，频繁主义者和贝叶斯方法。还提出了常规不确定性量化和解决方案的前景所面临的挑战。
The design of next-generation alloys through the Integrated Computational Materials Engineering (ICME) approach relies on multi-scale computer simulations to provide thermodynamic properties when experiments are difficult to conduct. Atomistic methods such as Density Functional Theory (DFT) and Molecular Dynamics (MD) have been successful in predicting properties of never before studied compounds or phases. However, uncertainty quantification (UQ) of DFT and MD results is rarely reported due to computational and UQ methodology challenges. Over the past decade, studies have emerged that mitigate this gap. These advances are reviewed in the context of thermodynamic modeling and information exchange with mesoscale methods such as Phase Field Method (PFM) and Calculation of Phase Diagrams (CALPHAD). The importance of UQ is illustrated using properties of metals, with aluminum as an example, and highlighting deterministic, frequentist and Bayesian methodologies. Challenges facing routine uncertainty quantification and an outlook on addressing them are also presented.
