Assessing Phase Diagram Accuracy
Assessing Phase Diagram Accuracy
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DOI：
10.1007/s11669-019-00711-5
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发表时间：
2019-01
影响因子：
1.4
通讯作者：
A. Walle;Qi-Jun Hong
中科院分区：
文献类型：
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作者：
A. Walle;Qi-Jun Hong
评估任何计算模型的预测能力都需要定义适当的度量或优劣系数(例如，均方误差、最大误差等)。然而，用单一优值系数来量化合金相图中的误差是一个相当复杂的问题。相界之间的“距离”并不是一个唯一定义的概念，不同的相图可能在它们预测的稳定相中有所不同，这使得测量哪个“距离”变得不清楚。考虑到与这些度量相关的困难，我们建议使用不同相图之间预测相分数的差异作为适当度量的基础。我们证明了我们的判据满足范数或度规的数学概念的所有性质，以及与相稳定性问题直接相关的其他性质。我们举例说明了使用这种标准来研究不同作者对同一合金系统随时间进行的评估的趋同性。
Assessing the predictive power of any computational model requires the definition of an appropriate metric or figure-of-merit (e.g. mean square error, maximum error, etc). However, quantifying errors in an alloy phase diagram with a single figure-of-merit is a considerably more complex problem. The “distance” between phase boundaries is not a uniquely defined concept and different phase diagrams may differ in the possible stable phases which they predict, making it unclear which “distance” to measure. Given the difficulty associated with such metrics, we instead propose to use differences in predicted phase fractions between different phase diagrams as the basis of a suitable metric. We prove that our criterion satisfies all the properties of the mathematical notion of a norm or of a metric, in addition to other properties directly relevant to phase stability problems. We illustrate the use of such criterion to the study of the convergence of assessments performed on the same alloy system by different authors over time.