2014/05/15 by Zhiliang Pan, Timothy J. Rupert, Pan, Zhiliang +1
Materials Science · Physics and Astronomy · #FOS: Physical sciences #Fusion materials and technologies #Hydrogen embrittlement and corrosion behaviors in metals #Materials Science (cond-mat.mtrl-sci) #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #Microstructure and mechanical properties #cond-mat.mes-hall #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.1405.3974
6 figures, 2 tables, Accepted for publication in Computational Materials Science
openalex publication_date 2014/05/15 · arxiv created 2014/07/05 · arxiv updated 2014/08/26 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
Damage nucleation from repeated dislocation absorption at a grain boundary is simulated with molecular dynamics. At the grain boundary-dislocation intersection site, atomic shuffling events determine how the free volume brought by the incoming dislocation is accommodated. This process in turn determines the crack nucleation mechanism, as well as the critical strain and number of dislocations that can be absorbed before cracking. Slower strain rates promote earlier crack nucleation and a damage nucleation mode where cracking is preceded by dislocation emission. The simulation methodology presented here can be used to probe other types of boundaries as well, although multiple thermodynamically equivalent starting configurations are required to quantify the damage resistance of a given grain boundary.