Atomic mobilities and diffusivities in Al alloys  

作　　者：DU Yong ZHANG LiJun CUI SenLin ZHAO DongDong LIU DanDan ZHANG WeiBin SUN WeiHua JIE WanQi 

机构地区：[1]State Key Laboratory for Powder Metallurgy,Central South University,Changsha 410083,China [2]Interdisciplinary Centre for Advanced Materials Simulation,Ruhr-Universitat Bochum,Bochum,Germany [3]State Key Laboratory of Solidification Processing,Northwestern Polytechnical University,Xi'an 710072,China

出　　处：《Science China(Technological Sciences)》2012年第2期306-328,共23页中国科学（技术科学英文版）

基　　金：supported by the National Basic Research Program of China (Grant No. 2011CB610401);the Creative Research Group of the National Natural Science Foundation of China (Grant No. 51021063);the National Natural Science Foundation of China (Grant No. 50831007);the Science Center for Phase Diagrams & Materials Design and Manu-facture, Central South University

摘　　要：Knowledge of diffusivity is a prerequisite for understanding many scientific and technological disciplines. In this paper, firstly major experimental methods, which are employed to provide various diffusivity data, are briefly described. Secondly, the fun-damentals of various computational methods, including first-principles method, embedded atomic method/molecular dynamic simulation, semi-empirical approaches, and phenomenological DICTRA technique, are demonstrated. Diffusion models re- cently developed for order/disorder transitions and stoichiometric compounds are also briefly depicted. Thirdly, a newly estab- lished diffusivity database for liquid, fcc_A1, Lie, bcc_A2, bcc_B2, and interrnetallic phases in the multicomponent A1 alloys is presented via a few case studies in binary, ternary and quaternary systems. And the integration of various computational techniques and experimental methods is highlighted. The reliability of this diffusivity database is validated by comparing the calculated and measured concentration profiles, diffusion paths, and Kirkendall shifts in various binary, ternary and quaternary diffusion couples. Next, the established diffusivity databases along with thermodynamic and other thermo-physical properties are utilized to simulate the microstructural evolution for Al alloys during solidification, interdiffusion and precipitation. A spe- cial discussion is presented on the phase-field simulation of interdiffusion microstructures in a series of Ni-Al diffusion couples composed of γ, γ＇, and β phases under the effects of both coherent strain and external compressive force. Future orientations in the establishment of next generation of diffusivity database are finally addressed.

关 键 词：AI alloys KINETICS atomic mobilities diffusion DICTRA first-principles calculation phase-field simulation 

分 类 号：O562.1[理学—原子与分子物理] Q141[理学—物理]