9 papers
Nanoindentation induced plasticity in equiatomic MoTaW alloys by experimentally guided machine learning molecular dynamics simulations
F. J. Dominguez-Gutierrez, T. Stasiak, G. Markovic +2
Refractory complex concentrated alloys (RCCA) exhibit exceptional strength and thermal stability, yet their plastic deformation mechanisms under complex contact loading remain insu…
Synergistic modulation of band structure and phonon transport for higher thermoelectric performance of WSe2
Mazhar Hussain Danish, Amil Aligayev, Zahir Muhammad +8
Tungsten diselenide (WSe2) emerges as a promising thermoelectric (TE) candidate due to its high thermopower (S), cost-effectiveness, and environmentally friendly characteristics. H…
Thermally Activated Plasticity in Single-Crystal Titanium: A Molecular Dynamics Study of Nanoscale Deformation
G. Markovic, F. J. Dominguez-Gutierrez
Hexagonal close-packed (hcp) titanium exhibits a complex temperature-dependent mechanical response that is central to its use in structural applications. We employ large-scale mole…
Early Stages of Self-Healing at Tungsten Grain Boundaries from Ab Initio Machine Learning Simulations
Jorge Suárez-Recio, Pablo M. Piaggi, Francisco J. DomÃnguez-Gutiérrez +2
Nanostructured tungsten has been reported as a possible alternative plasma-facing material due to its potential ability to self-heal radiation-induced defects, a property that is a…
Atomistic Study of Radiation-Induced Ductile-to-Brittle Transition in Austenitic Steel
A. Ustrzycka, H. Mousavi, F. J. Dominguez-Gutierrez +1
Neutron irradiation in structural alloys promotes defect clustering, which suppresses plasticity and triggers a ductile-to-brittle transition (DBT), a key degradation mechanism lim…
Evaluating Compression and Nanoindentation in FCC Nickel: A Methodology for Interatomic Potential Selection
K. Cichocki, F. J. Dominguez-Gutierrez, L. Kurpaska +1
We performed molecular dynamics simulations to investigate the mechanical response of face-centered cubic (FCC) nickel under uniaxial compression and nanoindentation using traditio…