Global optimum of microstructure parameters in the CMWP line-profile-analysis method by combining Marquardt-Levenberg and Monte-Carlo procedures

作     者：Gabor Ribarik Bertalan Joni Tamas Ungar 

作者机构：Department of Materials PhysicsEdtvos University BudapestPO Box 32H-15J8Hungary School of MaterialsThe University of ManchesterM139PLUK 

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

年 卷 期：2019年第35卷第7期

页      面：1508-1514页

核心收录：

学科分类：08[工学] 0817[工学-化学工程与技术] 0806[工学-冶金工程] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 0802[工学-机械工程] 0801[工学-力学（可授工学、理学学位）] 0702[理学-物理学] 

基　　金：support of the János Bolyai Research Fellowship of the Hungarian Academy of Sciences. T.U. is grateful for partial funding of this work by an EPSRC Leadership Fellowship [EP/I005420/1  EP/K039237/1  EP/K034650/1  EP/L018616/1 and EP/K034332/1] for the study of irradiation damage in zirconium alloys 

主　　题：X-ray line profile analysis Neutron line profile analysis CMWP Global optimum Dislocation densities Grain size Planar defects Monte-Carlo method 

摘      要：Line profile analysis of X-ray and neutron diffraction patterns is a powerful tool for determining the microstructure of crystalline materials. The Convolutional-Multiple-Whole-Profile (CMWP) procedure is based on physical profile functions for dislocations, domain size, stacking faults and twin boundaries. Order dependence, strain anisotropy, hkl dependent broadening of planar defects and peak shape are used to separate the effect of different lattice defect types. The Marquardt-Levenberg (ML) numerical optimiza-tion procedure has been used successfully to determine crystal defect types and densities. However, in more complex cases like hexagonal materials or multiple phases the ML procedure alone reveals uncer-tainties. In a new approach the ML and a Monte-Carlo statistical method are combined in an alternative manner. The new CMWP procedure eliminates uncertainties and provides globally optimized parameters.