Predicting Mg strength from first-principles: Solid-solution strengthening, softening, and cross-slip

Dallas R. Trinkle, Joseph A. Yasi, Louis G. Hector

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Predictive modeling of strength from first-principles electronic structure methods offers great promise to inform Mg alloy design. Simulating the mechanical behavior for new alloys requires an understanding of mechanisms for deformation at atomic-length scales, with accurate chemistry, extended to larger length- and time-scales. To design ductile Mg alloys, we identify solutes that strengthen basal slip and increase cross-slip. First-principles modeling of dislocations predict dislocation motion under stress through a field of solutes at a finite temperature. First-principles flexible boundary conditions compute accurate core structures of basal and prismatic dislocations, and dislocation/solute interactions. We develop new models to predict the solute-strengthening for basal dislocations; cross-slip from basal- to prismatic-slip for á-type screw dislocations; and cross-slip stress with solutes. First-principles data provides insight into the response of dislocations to solutes and quantitative data to build new predictive models.

Original languageEnglish (US)
Title of host publicationMagnesium Technology 2011 - Held During TMS 2011 Annual Meeting and Exhibition
PublisherMinerals, Metals and Materials Society
Pages13-15
Number of pages3
ISBN (Print)9781118029367
StatePublished - Jan 1 2011
EventMagnesium Technology 2011 - TMS 2011 Annual Meeting and Exhibition - San Diego, CA, United States
Duration: Feb 27 2011Mar 3 2011

Publication series

NameMagnesium Technology
ISSN (Print)1545-4150

Other

OtherMagnesium Technology 2011 - TMS 2011 Annual Meeting and Exhibition
CountryUnited States
CitySan Diego, CA
Period2/27/113/3/11

Keywords

  • Density functional theory
  • Dislocations
  • Magnesium alloys
  • Plastic deformation

ASJC Scopus subject areas

  • Engineering(all)
  • Materials Science(all)

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    Trinkle, D. R., Yasi, J. A., & Hector, L. G. (2011). Predicting Mg strength from first-principles: Solid-solution strengthening, softening, and cross-slip. In Magnesium Technology 2011 - Held During TMS 2011 Annual Meeting and Exhibition (pp. 13-15). (Magnesium Technology). Minerals, Metals and Materials Society.