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

作     者：Jing Zhong Lijun Zhang Xiaoke Wu Li Chen Chunming Deng Jing Zhong;Lijun Zhang;Xiaoke Wu;Li Chen;Chunming Deng

作者机构：State Key Laboratory of Powder MetallurgyCentral South UniversityChangsha 410083China Guangdong Institute of New MaterialsNational Engineering Laboratory for Modern Materials Surface Engineering Technology&The Key Lab of Guangdong for Modern Surface Engineering TechnologyGuangzhou 510651China 

出 版 物：《Journal of Materials Science & Technology》 (材料科学技术（英文版）)

年 卷 期：2020年第47卷第13期

页      面：163-174页

核心收录：

学科分类：12[管理学] 1201[管理学-管理科学与工程(可授管理学、工学学位)] 08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 

基　　金：financially supported by the National Key Research and Development Program of China(No.2016YFB0301101) the Hunan Provincial Science and Technology Program of China(No.2017RS3002)-Huxiang Youth Talent Plan the Youth Talent Project of Innovation-driven Plan at Central South University(No.2019XZ027) the support from the Fundamental Research Funds for the Central Universities of Central South University(No.2018zzts129) 

主　　题：Atomic mobility Uncertainty HitDIC Bayesian inference Multicomponent alloys 

摘      要：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.