LDA Calculations of Dislocation Mobility in Fe & Mo

Murray S. Daw ; Daryl Chrzan

关键词: BOUNDARY CONDITIONS;    DISLOCATIONS;    IRON;    MAGNETIZATION;    NANOTUBES;    SCREW DISLOCATIONS;   

DOI  :  10.2172/910152
RP-ID  :  DOE-ER-46031-1
PID  :  OSTI ID: 910152
Others  :  Other: (Final Report) 219-2093541
Others  :  TRN: US200723%%511

美国|英语

来源: SciTech Connect

【 摘 要 】

This Project was a collaborative effort between Murray Daw (Clemson) and Daryl Chrzan (LBNL/UCB). The main goal of this project was to accomplish the first-ever first principles calculations of the structure of the screw dislocation in Fe and to study the effects of stress and magnetization. The calculations were completed and reported at conferences. During the work on this project, the collaboration also tackled an important related question - the effect of periodic boundary conditions in dislocation dalculations on the stress-state. The solution to the problem for this particular case has had much broader impact than the specific results of the calculation in iron. This technique was published in Computational Materials Science, and has been applied recently to the study of dislocations on nanotubes (submitted). Finally, the collaboration considered the application of scaling formalism to a simple problem of dislocation emission from a single, stress-actived source. The result is a very elegant, compact solution to a simple textbook problem, which was published in Phil Mag. This result lays the foundation for continuing work on applying scaling formalism to dynamics of more complex dislocation problems.