74 citations · 227 across the 23 of their papers we have counts for
24 papers
Girsanov Reweighting for Uncertainty Propagation in Rare-Event Kinetics
Leonard Moracchini, Thomas Pigeon, Morgane Menz +3
Machine-learning interatomic potentials (MLIPs) have become a powerful tool for rare event sampling in molecular dynamics, offering near ab initio accuracy at a fraction of the com…
Finite Temperature Stacking Fault Stability in Random and Locally Ordered CoCrNi beyond the Harmonic Approximation
Reza Namakian, Fei Shuang, Thomas D Swinburne +3
Previous density functional theory (DFT) calculations for random solid solution (RSS) CoCrNi predict negative intrinsic stacking-fault energy (ISFE) at 0 K, contrary to experimenta…
Agnostic calculation of atomic free energies with the descriptor density of states
Thomas D Swinburne, Clovis Lapointe, Mihai-Cosmin Marinica
We present a new method to evaluate vibrational free energies of atomic systems without a priori specification of an interatomic potential. Our model-agnostic approach leverages de…
Uncertainty Quantification for Misspecified Machine Learned Interatomic Potentials
Danny Perez, Aparna P. A. Subramanyam, Ivan Maliyov +1
The use of high-dimensional regression techniques from machine learning has significantly improved the quantitative accuracy of interatomic potentials. Atomic simulations can now p…
Efficient and Accurate Spatial Mixing of Machine Learned Interatomic Potentials for Materials Science
Fraser Birks, Matthew Nutter, Thomas D Swinburne +1
Machine-learned interatomic potentials can offer near first-principles accuracy but are computationally expensive, limiting their application to large-scale molecular dynamics simu…
Activation entropy of dislocation glide in body-centered cubic metals from atomistic simulations
Arnaud Allera, Thomas D. Swinburne, Alexandra M. Goryaeva +5
The activation entropy of dislocation glide, a key process controlling the strength of many metals, is often assumed to be constant or linked to enthalpy through the empirical Meye…
Exploring parameter dependence of atomic minima with implicit differentiation
Ivan Maliyov, Petr Grigorev, Thomas D Swinburne
Interatomic potentials are essential to go beyond ab initio size limitations, but simulation results depend sensitively on potential parameters. Forward propagation of parameter va…
ParSplice: strong exa-scaling of molecular dynamics
Thomas D Swinburne
ParSplice D. Perez, E. D. Cubuk, A. Waterland, E. Kaxiras, and A. F. Voter, Long-Time Dynamics through Parallel Trajectory Splicing, Journal of Chemical Theory and Computation, 201…
Parameter uncertainties for imperfect surrogate models in the low-noise regime
Thomas D Swinburne, Danny Perez
Bayesian regression determines model parameters by minimizing the expected loss, an upper bound to the true generalization error. However, the loss ignores misspecification, where…
Compressing and forecasting atomic material simulations with descriptors
Thomas D Swinburne
Atomic simulations of material microstructure require significant resources to generate, store and analyze. Here, atomic descriptor functions are proposed as a general latent space…
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…
Synergistic coupling in ab initio-machine learning simulations of dislocations
Petr Grigorev, Alexandra M. Goryaeva, Mihai-Cosmin Marinica +2
Ab initio simulations of dislocations are essential to build quantitative models of material strength, but the required system sizes are often at or beyond the limit of existing me…
Reaction-drift-diffusion models from master equations: application to material defects
Thomas D Swinburne, Danny Perez
We present a general method to produce well-conditioned continuum reaction-drift-diffusion equations directly from master equations on a discrete, periodic state space. We assume t…
Interstitialcy-based reordering kinetics of NiAl precipitates in irradiated Ni-based super alloys
Keyvan Ferasat, Thomas D. Swinburne, Peyman Saidi +3
Neutron irradiation tends to promote disorder in ordered alloys through the action of the thermal spikes that it generates, while simultaneously introducing point defects and defec…
A Semi-Grand Canonical Kinetic Monte Carlo study of Single-Walled Carbon Nanotubes growth
Georg Daniel Förster, Thomas D. Swinburne, Hua Jiang +2
Single-walled carbon nanotubes exist in a variety of different geometries, so-called chiralities, that define their electronic properties. Chiral selectivity has been reported in c…
Statistical mechanics of kinks on a gliding screw dislocation
M. Boleininger, M. Gallauer, S. L. Dudarev +3
The ability of a body-centered cubic metal to deform plastically is limited by the thermally activated glide motion of screw dislocations, which are line defects with a mobility ex…
Automated calculation and convergence of defect transport tensors
Thomas D Swinburne, Danny Perez
Defect transport is a key process in materials science and catalysis, but as migration mechanisms are often too complex to enumerate a priori, calculation of transport tensors typi…
Self-optimized construction of transition rate matrices from accelerated atomistic simulations with Bayesian uncertainty quantification
Thomas D Swinburne, Danny Perez
A massively parallel method to build large transition rate matrices from temperature accelerated molecular dynamics trajectories is presented. Bayesian Markov model analysis is use…
Computing energy barriers for rare events from hybrid quantum/classical simulations through the virtual work principle
Thomas D. Swinburne, James R. Kermode
Hybrid quantum/classical techniques can flexibly couple ab initio simulations to an empirical or elastic medium to model materials systems that cannot be contained in small periodi…
A phenomenological dislocation mobility law for bcc metals
Giacomo Po, Yinan Cui, David Rivera +4
Dislocation motion in body centered cubic (bcc) metals displays a number of specific features that result in a strong temperature dependence of the flow stress, and in shear deform…
The phonon drag force acting on a mobile crystal defect: full treatment of discreteness and non-linearity
T. D. Swinburne, S. L. Dudarev
Phonon scattering calculations predict the drag force acting on defects and dislocations rises linearly with temperature, in direct contradiction with molecular dynamics simulation…
Thermally-activated Non-Schmid Glide of Screw Dislocations in W using Atomistically-informed Kinetic Monte Carlo Simulations
Alexander Stukowski, David Cereceda, Thomas D. Swinburne +1
Thermally-activated $\small{\nicefrac{1}{2}}<111>$ screw dislocation motion is the controlling plastic mechanism at low temperatures in body-centered cubic (bcc) crystals. Motion p…
Collective transport in the discrete Frenkel-Kontorova model
T. D. Swinburne
Through multiscale analysis of the adjoint Fokker-Planck equation, strict bounds are derived for the center of mass diffusivity of an overdamped harmonic chain in a periodic potent…
Theory and Simulation of the diffusion of kinks on dislocations in bcc metals
T. D. Swinburne, S. L. Dudarev, S. P. Fitzgerald +2
Isolated kinks on thermally fluctuating (1/2)<111> screw, <100> edge and (1/2)<111> edge dislocations in bcc iron are simulated under zero stress conditions using molecular dynamic…