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A novel computational framework for establishment of atomic mobility database directly from composition profiles and its uncertainty quantification

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Journal of Materials Science & Technology 2020年第13期47卷 163-174页

作者： Jing Zhong Lijun Zhang Xiaoke Wu Li Chen Chunming Deng State Key Laboratory of Powder Metallurgy Central South UniversityChangsha 410083China Guangdong Institute of New Materials National Engineering Laboratory for Modern Materials Surface Engineering Technology&The Key Lab of Guangdong for Modern Surface Engineering TechnologyGuangzhou 510651China

In this work,a novel computational framework for establishment of atomic mobility database directly from the experimental composition profiles and its uncertainty quantification was developed by merging the Bayesian inference with the Markov chain Monte Carlo algorithm into the latest version of the Hit DIC *** treating the simulation of composition profiles with the composition-dependent coefficients as the forward problem,the inverse coefficient problem that provides the potential way to compute the atomic mobilities directly from composition profiles can be *** values and uncertainties of the atomic mobility parameters of interest were assessed by means of Bayesian inference,where the composition profiles were consumed *** tests that consider the number of diffusion couples and the noise levels were *** application of the current framework in determination of atomic mobility descriptions of fcc Ni-Ta and Ni-Al-Ta alloys was *** discussion about the results of the benchmark tests and practical study case indicated that the present computational framework together with numbers of composition profiles from the multiple diffusion couples can help to establish the high-quality atomic mobility database of the target multicomponent alloys.

关键词： Atomic mobility Uncertainty hitdic Bayesian inference Multicomponent alloys

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