Zobrazeno 1 - 10
of 98
pro vyhledávání: '"Swinburne, Thomas D"'
Autor:
Allera, Arnaud, Swinburne, Thomas D., Goryaeva, Alexandra M., Bienvenu, Baptiste, Ribeiro, Fabienne, Perez, Michel, Marinica, Mihai-Cosmin, Rodney, David
It is generally assumed that the entropy of activation associated with dislocation glide, a process controlling body-centered cubic metals strength, is either constant or related to the enthalpy and stress through the empirical Meyer-Neldel (MN) law.
Externí odkaz:
http://arxiv.org/abs/2410.04813
Interatomic potentials are essential to go beyond ab initio size limitations, but simulation results depend sensitively on potential parameters. Forward propagation of parameter variation is key for uncertainty quantification, whilst backpropagation
Externí odkaz:
http://arxiv.org/abs/2407.02414
Autor:
Swinburne, Thomas D
Publikováno v:
KIM REVIEW, Volume 2, Article 01, 2024
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, 2016 is a molecular dynamics method for parallel-in-time trajectory gener
Externí odkaz:
http://arxiv.org/abs/2402.03521
Autor:
Swinburne, Thomas D, Perez, Danny
Bayesian regression determines model parameters by minimizing the expected loss, an upper bound to the true generalization error. However, the loss ignores misspecification, where models are imperfect. Parameter uncertainties from Bayesian regression
Externí odkaz:
http://arxiv.org/abs/2402.01810
Autor:
Batatia, Ilyes, Benner, Philipp, Chiang, Yuan, Elena, Alin M., Kovács, Dávid P., Riebesell, Janosh, Advincula, Xavier R., Asta, Mark, Avaylon, Matthew, Baldwin, William J., Berger, Fabian, Bernstein, Noam, Bhowmik, Arghya, Blau, Samuel M., Cărare, Vlad, Darby, James P., De, Sandip, Della Pia, Flaviano, Deringer, Volker L., Elijošius, Rokas, El-Machachi, Zakariya, Falcioni, Fabio, Fako, Edvin, Ferrari, Andrea C., Genreith-Schriever, Annalena, George, Janine, Goodall, Rhys E. A., Grey, Clare P., Grigorev, Petr, Han, Shuang, Handley, Will, Heenen, Hendrik H., Hermansson, Kersti, Holm, Christian, Jaafar, Jad, Hofmann, Stephan, Jakob, Konstantin S., Jung, Hyunwook, Kapil, Venkat, Kaplan, Aaron D., Karimitari, Nima, Kermode, James R., Kroupa, Namu, Kullgren, Jolla, Kuner, Matthew C., Kuryla, Domantas, Liepuoniute, Guoda, Margraf, Johannes T., Magdău, Ioan-Bogdan, Michaelides, Angelos, Moore, J. Harry, Naik, Aakash A., Niblett, Samuel P., Norwood, Sam Walton, O'Neill, Niamh, Ortner, Christoph, Persson, Kristin A., Reuter, Karsten, Rosen, Andrew S., Schaaf, Lars L., Schran, Christoph, Shi, Benjamin X., Sivonxay, Eric, Stenczel, Tamás K., Svahn, Viktor, Sutton, Christopher, Swinburne, Thomas D., Tilly, Jules, van der Oord, Cas, Varga-Umbrich, Eszter, Vegge, Tejs, Vondrák, Martin, Wang, Yangshuai, Witt, William C., Zills, Fabian, Csányi, Gábor
Machine-learned force fields have transformed the atomistic modelling of materials by enabling simulations of ab initio quality on unprecedented time and length scales. However, they are currently limited by: (i) the significant computational and hum
Externí odkaz:
http://arxiv.org/abs/2401.00096
Autor:
Swinburne, Thomas D
Atomic simulations of material microstructure require significant resources to generate, store and analyze. Here, atomic descriptor functions are proposed as a general latent space to compress atomic microstructure, ideal for use in large-scale simul
Externí odkaz:
http://arxiv.org/abs/2309.02242
Autor:
Grigorev, Petr, Goryaeva, Alexandra M., Marinica, Mihai-Cosmin, Kermode, James R., Swinburne, Thomas D.
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 methods. Many important structures are thus missing in the training or v
Externí odkaz:
http://arxiv.org/abs/2111.11262
Autor:
Swinburne, Thomas D, Perez, Danny
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 the underlying data to be kinetic Monte Carlo models (i.e., continuous-
Externí odkaz:
http://arxiv.org/abs/2110.15081
Autor:
Ferasat, Keyvan, Swinburne, Thomas D., Saidi, Peyman, Daymond, Mark R., Yao, Zhongwen, Béland, Laurent Karim
Publikováno v:
Materialia. 19 (2021) 101180
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 defect clusters. As they migrate, these point defects will promote reorderi
Externí odkaz:
http://arxiv.org/abs/2104.11658