6 papers
Multilevel radial basis function surrogates for noise-robust DSMC-CFD coupling
Arshad Kamal, Arun K. Chinnappan, James R. Kermode +1
Hybrid methods for simulating rarefied gas flows reduce computational cost by coupling a particle-based model, typically the direct simulation Monte Carlo (DSMC) method, to a conti…
Kink-Helium Interactions in Tungsten: Increased Dislocation Mobility in the Infinitely Dilute Regime
Matthew Nutter, James R. Kermode, Albert P. Bartók
Point defects such as interstitial atoms are known to be attracted to screw dislocations. Understanding these interaction mechanisms is key to predicting the plasticity of real mat…
Accurate and Efficient Interatomic Potentials for Dislocations in InP
Thomas Rocke, Thomas Hudson, Richard Beanland +1
We present Atomic Cluster Expansion (ACE) and MACE models trained on a new dataset of Density Functional Theory (DFT) calculations, constructed for the task of studying the mobilit…
Bridging Atomistic and Continuum Descriptions of Nanoscale Dislocation Loops in Tungsten
Joseph Duque Lopez, Sergei Dudarev, James Kermode +1
In order to predict the long-term effects of irradiation on the material properties of tungsten, a continuum approach to simulating the interactions of dislocation loops, which ari…
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…
Bayesian Selection for Efficient MLIP Dataset Selection
Thomas Rocke, James Kermode
The problem of constructing a dataset for MLIP development which gives the maximum quality in the minimum amount of compute time is complex, and can be approached in a number of wa…