19 citations · 64 across the 14 of their papers we have counts for
16 papers
Collision Cascade Morphology and Defect Nucleation in Pure Tungsten and an Equimolar Refractory W-Ta-Cr-V Alloy
Mark Fedorov, Francisco Javier Dominguez-Gutierrez, Damian Kalita +1
Collision cascades and defect-formation mechanisms in pure W and the WTaCrV refractory high-entropy alloy were investigated using molecular dynamics simulations over primary knock-…
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…
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…
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…
Early Stages of Self-Healing at Tungsten Grain Boundaries from Ab Initio Machine Learning Simulations
Jorge Suárez-Recio, Pablo M. Piaggi, Francisco J. Domínguez-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…
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…
Self-ion irradiation effects on nanoindentation-induced plasticity of crystalline iron: A joint experimental and computational study
K. Mulewska, F. Rovaris, F. J. Dominguez-Gutierrez +7
In this paper, experimental work is supported by multi-scale numerical modeling to investigate nanomechanical response of pristine and ion irradiated with Fe2+ ions with energy 5 M…
Plastic deformation mechanisms during nanoindentation of W, Mo, V body-centered cubic single crystals and their corresponding W-Mo, W-V equiatomic random solid solutions
F. J. Dominguez-Gutierrez, S. Papanikolaou, S. Bonfanti +1
Deformation plasticity mechanisms in alloys and compounds may unveil the material capacity towards optimal mechanical properties. We conduct a series of molecular dynamics (MD) sim…
CH and CO Adsorption Mechanisms on Monolayer Graphenylene and their Effects on Optical and Electronic Properties
A. Aligayev, F. J. Dominguez-Gutierrez, M. Chourashiya +2
In this study, we employ a computational chemistry-based modeling approach to investigate the adsorption mechanisms of CH and CO on monolayer GPNL, with a specific focus on…
Temperature effects on the point defects formation in [111] W by neutron induced collision cascade
F. J. Domínguez-Gutiérrez
Tungsten is used as plasma-facing wall in ITER where it is subjected to extreme operating conditions. In this work, we study the damage formation in [111] crystalline W by neutron…
Dynamic nanoindentation and short-range order in equiatomic NiCoCr medium entropy alloy lead to novel density wave ordering
A. Naghdi, F. J. Dominguez-Gutierrez, W. Y. Huo +2
Chemical short-range order (CSRO) is believed to be a key contributor to the exceptional properties of multicomponent alloys. However, direct validation and confirmation of CSRO ha…
Multiscale nanoindentation modeling of concentrated solid solutions: A continuum plasticity model
K. Frydrych, F. J. Dominguez-Gutierrez, M. J. Alava +1
Recently developed single-phase concentrated solid-solution alloys (CSAs) contain multiple elemental species in high concentrations with different elements randomly arranged on a c…
Atomistic simulations of nanoindentation in single crystalline tungsten: The role of interatomic potentials
F. J. Dominguez-Gutierrez, P. Grigorev, A. Naghdi +6
Computational modeling is usually applied to aid experimental exploration of advanced materials to better understand the fundamental plasticity mechanisms during mechanical testing…
Computational study of crystal defects formation in Mo by machine learned molecular dynamics simulations
F. J. Dominguez-Gutierrez, J. Byggmästar, K. Nordlund +2
In this work, we study the damage in crystalline molybdenum material samples due to neutron bombardment in a primary knock-on atom range of 0.5-10 keV at room temperature. We perfo…
FaVAD: A software workflow for characterisation and visualizing of defects in crystalline structures
U. von Toussaint, F. J. Dominguez-Gutierrez, M. Compostella +1
The analysis of defects and defect dynamics in crystalline materials is important for fundamental science and for a wide range of applied engineering. With increasing system size t…
On the detection and classification of material defects in crystalline solids after energetic particle impact simulations
F. J. Dominguez-Gutierrez, U. von Toussaint
We present a fingerprint-like method to analyze material defects after energetic particle irradiation by computing a rotation invariant descriptor vector for each atom of a given s…