Shear strain alters the structure and migration mechanism of self-interstitial atoms in copper

Zhang, B.; Wheatley, C.; Chen, P.; Qian, X.; Demkowicz, M. J.

doi:10.1103/physrevmaterials.6.053605

Shear strain alters the structure and migration mechanism of self-interstitial atoms in copper

Journal Article · Tue May 17 00:00:00 EDT 2022 · Physical Review Materials

DOI:https://doi.org/10.1103/physrevmaterials.6.053605· OSTI ID:1870695

Zhang, B. ^[1]; ^[2]; Chen, P. ^[3]; Qian, X. ^[4]; ^[4]

Texas A & M Univ., College Station, TX (United States); Texas A&M University
Texas A & M Univ., College Station, TX (United States); Penn State University, State College, PA (United States)
Texas A & M Univ., College Station, TX (United States); Jilin Univ., Changchun (China)
Texas A & M Univ., College Station, TX (United States)

Here, we use atomistic modeling to show that externally applied shear strain causes the lowest energy self-interstitial atom (SIA) structure in copper (Cu) to change from a <100>-type dumbbell to a <110>-type dumbbell. Concurrently, SIA migration switches from the 3-D random walk characteristic of <100>-type dumbbells to a 1-D mechanism analogous to that of crowdion SIAs. Furthermore, the relative energies of these two dumbbell structures as a function of strain are well predicted using elastic dipole tensors computed at zero strain, indicating that examination of these tensors may be used to assess the likelihood of strain-induced SIA structure transitions in other materials. Changes in lowest energy SIA structures and associated migration mechanisms stand to impact predictions of SIA behavior in irradiated solids.

View Accepted Manuscript (DOE)

Research Organization:: Texas A & M Univ., College Station, TX (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); National Science Foundation

Grant/Contract Number:: NA0003857

OSTI ID:: 1870695

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 5 Vol. 6; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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