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 

机构地区：[1]State Key Laboratory of Powder Metallurgy,Central South University,Changsha 410083,China [2]Guangdong Institute of New Materials,National Engineering Laboratory for Modern Materials Surface Engineering Technology&The Key Lab of Guangdong for Modern Surface Engineering Technology,Guangzhou 510651,China

出　　处：《Journal of Materials Science & Technology》2020年第13期163-174,共12页材料科学技术（英文版）

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)。

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 software.By 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 postulated.The values and uncertainties of the atomic mobility parameters of interest were assessed by means of Bayesian inference,where the composition profiles were consumed directly.Benchmark tests that consider the number of diffusion couples and the noise levels were conducted.Practical application of the current framework in determination of atomic mobility descriptions of fcc Ni-Ta and Ni-Al-Ta alloys was performed.Further 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 

分 类 号：TB30[一般工业技术—材料科学与工程] TP311.13[自动化与计算机技术—计算机软件与理论]