Machine-learning potentials for crystal defects

R Freitas, Y Cao - MRS Communications, 2022 - Springer
Decades of advancements in strategies for the calculation of atomic interactions have
culminated in a class of methods known as machine-learning interatomic potentials …

Atomic faulting induced exceptional cryogenic strain hardening in gradient cell–structured alloy

Q Pan, M Yang, R Feng, AC Chuang, K An, PK Liaw… - Science, 2023 - science.org
Coarse-grained materials are widely accepted to display the highest strain hardening and
the best tensile ductility. We experimentally report an attractive strain hardening rate …

Maximum strength and dislocation patterning in multi–principal element alloys

P Cao - Science advances, 2022 - science.org
Multi–principal element alloys (MPEAs) containing three or more components in high
concentrations render a tunable chemical short-range order (SRO). Leveraging large-scale …

Crystal plasticity model of BCC metals from large-scale MD simulations

N Bertin, R Carson, VV Bulatov, J Lind, M Nelms - Acta Materialia, 2023 - Elsevier
Accurate crystal plasticity models that faithfully capture the behavior of single crystals under
a wide range of loading conditions, such as loading direction, strain rate, and temperature …

[HTML][HTML] Structural modelling and mechanical behaviors of graphene/carbon nanotubes reinforced metal matrix composites via atomic-scale simulations: A review

C Qiu, Y Su, J Yang, B Chen, Q Ouyang… - Composites Part C: Open …, 2021 - Elsevier
Due to their excellent mechanical properties including high modulus, high strength, large
ductility and low density, nanocarbon like the graphene (Gr) and carbon nanotubes (CNTs) …

[HTML][HTML] Multi-scale microstructure manipulation of an additively manufactured CoCrNi medium entropy alloy for superior mechanical properties and tunable …

C Li, M Jain, Q Liu, Z Cao, M Ferry, JJ Kruzic… - Additive …, 2024 - Elsevier
Laser beam powder bed fusion (PBF-LB) additive manufacturing (AM) technology has
become a versatile tool for producing new microstructures in metal components, offering …

Atomistic simulation of the shock wave in copper single crystals with pre-existing dislocation network

IA Bryukhanov - International Journal of Plasticity, 2022 - Elsevier
We present molecular dynamics simulations of shock compression and spall fracture in [111]
copper single crystals with pre-existing dislocations. Shock waves are simulated for an …

A broad study of tantalum strength from ambient to extreme conditions

MB Prime, A Arsenlis, RA Austin, NR Barton… - Acta Materialia, 2022 - Elsevier
By combining experiments and modeling from three US national laboratories, we explore
compressive strength in a well-characterized material, tantalum, across pressures from zero …

Strong size effect on deformation twin-mediated plasticity in body-centered-cubic iron

L Zhao, G Chen, H Zheng, S Jia, K Li, R Jiang… - Journal of Materials …, 2023 - Elsevier
Deformation twinning serves as an important mode of plastic dissipation processes in
nanoscale body-centered cubic (BCC) metals, but its origin and spatio-temporal features are …

Considering interplay between multiple physical phenomena to elucidate single crystal-like texture, phase transformations, and mechanical behavior of directed …

S Thapliyal, P Fernandez-Zelaia, Y Lee… - Materials Science and …, 2024 - Elsevier
A widespread implementation of large scale additive manufacturing (AM) processes, such
as wire arc-directed energy deposition (WA-DED) AM can transform the current …