Coupling 2D atomistic information to 3D kink-pair enthalpy models of screw dislocations in bcc metals

He, Sicong; Overly, Emma; Bulatov, Vasily; Marian, Jaime; Cereceda, David

doi:10.1103/physrevmaterials.3.103603

Coupling 2D atomistic information to 3D kink-pair enthalpy models of screw dislocations in bcc metals

Journal Article · Tue Oct 15 00:00:00 EDT 2019 · Physical Review Materials

DOI:https://doi.org/10.1103/physrevmaterials.3.103603· OSTI ID:1812129

^[1]; Overly, Emma ^[1]; Bulatov, Vasily ^[2]; Marian, Jaime ^[1]; Cereceda, David ^[3]

Univ. of California, Los Angeles, CA (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Villanova Univ., Villanova, PA (United States)

The kink-pair activation enthalpy is a fundamental parameter in the theory of plasticity of body-centered cubic (bcc) metals. It controls the thermally activated motion of screw dislocation at low and intermediate temperatures. While direct atomistic calculations of kink pairs on screw dislocations have reached a high degree of accuracy, they can only be practically performed using semiempirical interatomic force fields, as electronic structure methods have not yet reached the level of efficiency needed to capture the system sizes required to model kink-pair structures. In this context, an alternative approach based on standard three-dimensional elastic models, which are efficient but lack atomic-level information, coupled to a substrate potential that represents the underlying lattice, has been widely applied over the past few years. This class of methods, known as ‘line-on-substrate’ (LOS) models, uses the substrate potential to calculate the lattice contribution to the kink-pair energies. In this work, we introduce the stress dependence of the substrate potential into LOS models to evaluate its impact on kink-pair energies. In addition, we include asymmetric dislocation core energies as an extra descriptor of the dislocation character. This asymmetry is also elevated to the continuum level by adding core energies to the general LOS formulation and used to explain potential energy differences known to exist between left and right kinks in bcc metals. Finally, more importantly, by matching the total LOS energies to previously calculated atomistic energies of kink-pair configurations, we issue a rule to establish the value of the so-called core width in nonsingular elasticity theories and reduce its arbitrariness as a mathematical construct.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1812129

Report Number(s):: LLNL-JRNL--818191; 1028393

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 10 Vol. 3; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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