Ab initio modeling of dislocation core properties in metals and semiconductors
Dislocation cores, the regions in the immediate vicinity of dislocation lines, control a number
of properties such as dislocation mobility, cross-slip and short-range interactions with other …
of properties such as dislocation mobility, cross-slip and short-range interactions with other …
Slip planes in bcc transition metals
CR Weinberger, BL Boyce… - International materials …, 2013 - journals.sagepub.com
Slip in face centred cubic (fcc) metals is well documented to occur on {111} planes in< 110>
directions. In body centred cubic (bcc) metals, the slip direction is also well established to …
directions. In body centred cubic (bcc) metals, the slip direction is also well established to …
[HTML][HTML] Atomic insights into the deformation mechanism of an amorphous wrapped nanolamellar heterostructure and its effect on self-lubrication
C Yang, C Yin, Y Wu, Q Zhou, X Liu - Journal of Materials Research and …, 2023 - Elsevier
The evolution of pearlite into an amorphous wrapped nanolamellar heterostructure (AWNH)
within the tribolayer is an important process for the formation and stabilization of a …
within the tribolayer is an important process for the formation and stabilization of a …
Achieving DFT accuracy with a machine-learning interatomic potential: Thermomechanics and defects in bcc ferromagnetic iron
We show that the Gaussian Approximation Potential (GAP) machine-learning framework can
describe complex magnetic potential energy surfaces, taking ferromagnetic iron as a …
describe complex magnetic potential energy surfaces, taking ferromagnetic iron as a …
Unusual activated processes controlling dislocation motion in body-centered-cubic high-entropy alloys
Atomistic simulations of dislocation mobility reveal that body-centered cubic (BCC) high-
entropy alloys (HEAs) are distinctly different from traditional BCC metals. HEAs are …
entropy alloys (HEAs) are distinctly different from traditional BCC metals. HEAs are …
Critical length scale controls adhesive wear mechanisms
The adhesive wear process remains one of the least understood areas of mechanics. While
it has long been established that adhesive wear is a direct result of contacting surface …
it has long been established that adhesive wear is a direct result of contacting surface …
Interatomic potentials for modelling radiation defects and dislocations in tungsten
We have developed empirical interatomic potentials for studying radiation defects and
dislocations in tungsten. The potentials use the embedded atom method formalism and are …
dislocations in tungsten. The potentials use the embedded atom method formalism and are …
Development and application of a Ni-Ti interatomic potential with high predictive accuracy of the martensitic phase transition
Phase transitions in nickel-titanium shape-memory alloys are investigated by means of
atomistic simulations. A second nearest-neighbor modified embedded-atom method …
atomistic simulations. A second nearest-neighbor modified embedded-atom method …
Accurate interatomic force fields via machine learning with covariant kernels
We present a novel scheme to accurately predict atomic forces as vector quantities, rather
than sets of scalar components, by Gaussian process (GP) regression. This is based on …
than sets of scalar components, by Gaussian process (GP) regression. This is based on …
Molecular dynamics simulation of the Stribeck curve: Boundary lubrication, mixed lubrication, and hydrodynamic lubrication on the atomistic level
Lubricated contact processes are studied using classical molecular dynamics simulations for
determining the entire range of the Stribeck curve. Therefore, the lateral movement of two …
determining the entire range of the Stribeck curve. Therefore, the lateral movement of two …