Strength and ductility of Mg alloys from first-principles

Magnesium;Density Functional Theory;Dislocations;Metallurgy;Ductility;Formability

Yasi, Joseph

关键词: Magnesium;    Density Functional Theory;    Dislocations;    Metallurgy;    Ductility;    Formability;   

Others  :  https://www.ideals.illinois.edu/bitstream/handle/2142/42144/Joseph_Yasi.pdf?sequence=1&isAllowed=y

美国|英语

来源: The Illinois Digital Environment for Access to Learning and Scholarship

【 摘 要 】

Magnesium alloys are of great interest in the transportation sector for vehicle weight reduction and improved energy efficiency due to their high specific strength.However, Mg has limited ductility at room temperature due to a high strength anisotropy (~100:1).Thus, forming is performed at ~300°C where the anisotropy is reduced to 4:1.In this work, we investigate the effects of 63 substitutional solutes on basal and prismatic slip in Mg.Using DFT and a flexible boundary condition method, we compute a-type basal and prismatic dislocation core structures and use these geometries to efficiently model the interaction of solutes with these cores based on solute interactions with stacking faults and strain.We show that the calculated misfit parameters are highly correlated so that only a few parameters are necessary to describe solute interactions in the dislocation cores.The geometric solute interaction models are validated against calculation with direct substitution of solutes in the cores.We predict basal solid-solution strengthening and prismatic solid-solution softening parameters for all 63 solutes.We show that 25 of these solutes (alkali, alkaline earth, rare earth metals, Zr and Hf) have the potential to increase prismatic slip and lower forming temperatures of Mg.Optimal concentrations and reduced forming temperatures are shown for these 25 solutes.Additionally, we study solute stacking fault misfits for the pyramidal (1-101) plane as a secondary slip system.