Dallas R. Trinkle

Research Group


Direct DFT calculations of solutes interacting with dislocations allows accurate models of dislocation motion in real alloys. In the case of molybdenum, some 5d solutes can make Mo softer, but only for a range of temperatures and compositions. An accurate quantitative model of solid-solution softening was lacking for the nearly 50-years since it's discovery in bcc metals. A model for thermally-activated dislocation motion in the presence of solutes accurately captures the flow stress and hardness with temperature, solute chemistry, and composition. The direct calculations also showed that the chemical bonding in the center of a dislocation is different than the bulk environment, and this difference is important.



  1. “The Chemistry of Deformation: How Solutes Soften Pure Metals”
    D. R. Trinkle and C. Woodward. Science 310, issue 5754, 1665-1667 (2005): abstract, HTML, PDF, doi

This work was in collaboration with Christopher Woodward at the Air Force Research Laboratory, and was made possible by the National Research Council Postdoctoral Research Award. Computational resources were provided from the Department of Defense through the ASC program.