2021/01/01 by Emmanuel Clouet, Baptiste Bienvenu, Clouet, Emmanuel +5 · 1 citation
Engineering · Materials Science · #Boron and Carbon Nanomaterials Research #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Metal and Thin Film Mechanics #Microstructure and mechanical properties
paper · pdf · doi:10.48550/arxiv.2105.03188
openalex publication_date 2021/01/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We show here how density functional theory calculations can be used to\npredict the temperatureand orientation-dependence of the yield stress of\nbody-centered cubic (BCC) metals in the thermallyactivated regime where\nplasticity is governed by the glide of screw dislocations with a 1/2 <111>\nBurgers vector. Our numerical model incorporates non-Schmid effects, both the\ntwinning/antitwinning asymmetry and non-glide effects, characterized through ab\ninitio calculations on straight dislocations. The model uses the\nstress-dependence of the kink-pair nucleation enthalpy predicted by a line\ntension model also fully parameterized on ab initio calculations. The\nmethodology is illustrated here on BCC tungsten but is applicable to all BCC\nmetals. Comparison with experimental data allows to highlight both the\nsuccesses and remaining limitations of our modeling approach.\n