Many-Body Potential for Point Defect Clusters in Fe-C Alloys
MetadataShow full item record
Modeling the consequences of crystalline defects requires efficient interaction sampling. Empirical potentials can identify relevant pathways if the energetics and configurations of competing defects are captured. Here, we develop such a potential for an alloy of arbitrary point defect concentration, body-centered cubic -aFe supersaturated in C. This potential successfully calculates energetically favored defects, and predicts formation energies and configurations of multicarbon-multivacancy clusters that were not attainable with existing potentials or identified previously via ab initio methods.
Copyright © 2007 by the American Physical Society
Showing items related by title, author, creator and subject.
Almusharraf, Abdullah; Whyte, Andrew (2012)One of the construction industry’s major problem areas is the potential negative impact of overlapping tasks within on-site work programmes as part of an integrated critical-path, work-breakdown-structured approach; this ...
A comparative study of density functional and density functional tight binding calculations of defects in grapheneZobelli, A.; Ivanovskaya, V.; Wagner, P.; Suarez-Martinez, Irene; Yaya, A.; Ewels, C. (2012)The density functional tight binding approach (DFTB) is well adapted for the study of point and line defects in graphene based systems. After briefly reviewing the use of DFTB in this area, we present a comparative study ...
Exploring the potential to use data linkage for investigating the relationship between birth defects and prenatal alcohol exposureO'Leary, Colleen Marie; Elliott, E.; Nassar, N.; Bower, C. (2013)Background: This study explores the potential of data linkage to investigate the proportion of birth defects classified as alcohol-related (ARBD) by the Institutes of Medicine (IOM) that are attributable to maternal ...