HetSys Publications and Articles

Papers and articles written or contributed to by HetSys students are below.

If you have an article or paper that you want to add please hetsys@warwick.ac.uk

2024

Matsumoto T, Sullivan T J
"Images of Gaussian and other stochastic processes under closed, densely-defined, unbounded linear operators"
Analysis and Applications (2024)
DOI: 10.1142/S0219530524400025

Woodgate C.D.
"Modelling Atomic Arrangements in Multicomponent Alloys"
Part of the book series: Springer Series in Materials Science (SSMATERIALS, volume 346)
DOI: 10.1007/978-3-031-62021-8

Shenoy L, Woodgate C D, Staunton J B, Bartók A P, Becquart C S, Domain C, Kermode J R

"Collinear-spin machine learned interatomic potential for Fe7 Cr2 Ni alloy"
Phys. Rev. Materials 8, 033804 (2024)
DOI: 10.1103/PhysRevMaterials.8.033804

I. R. Best, T. J. Sullivan, J. R. Kermode
"Uncertainty Quantification in Atomistic Simulations of Silicon using Interatomic Potentials"
J. Chem. Phys. 161, 064112 (2024)
DOI: 10.48550/arXiv.2402.15419

Christopher D. Woodgate, George A. Marchant, Livia B. Pártay, Julie B. Staunton
"Structure, short-range order, and phase stability of the AlxCrFeCoNi high-entropy alloy: Insights from a perturbative, DFT-based analysis"
DOI: 10.48550/arXiv.2404.13173

Christopher D. Woodgate, Laura H. Lewis, Julie B. Staunton
"Integrated ab initio modelling of atomic order and magnetic anisotropy for rare-earth-free magnet design: effects of alloying additions in L10 FeNi"
DOI: 10.48550/arXiv.2401.02809

Jingbang Liu, James E. Sprittles, Tobias Grafke
"Mean First Passage Times and Eyring-Kramers formula for Fluctuating Hydrodynamics"
DOI: 10.48550/arXiv.2405.13490

Geraldine Anis, Thomas Hudson, Peter Brommer
"Dislocation dynamics in Ni-based superalloys: Parameterising dislocation trajectories from atomistic simulations"
DOI: 10.48550/arXiv.2310.01239

Samuel J. Magorrian, Anas Siddiqui, Nicholas D. M. Hine
"Strong atomic reconstruction in twisted bilayers of highly flexible InSe: Machine-Learned Interatomic Potential and continuum model approaches"
DOI:10.48550/arXiv.2406.19462

Matthew Nutter, James R. Kermode, Albert P. Bartók
"Kink-Helium Interactions in Tungsten: Opposing Effects of Assisted Nucleation and Hindered Migration"
DOI: 10.48550/arXiv.2406.08368

Antoine Deblais, Kaili Xie, Peter Lewin-Jones, Dirk Aarts, Miguel A. Herrada, Jens Eggers, James E. Sprittles, Daniel Bonn
"Early Stages of Drop Coalescence"
DOI: 10.48550/arXiv.2402.00500

Saho E.; Hindmarsh S.; Sanchez A.M.; Birks F.; Kermode J.R.; Dale M.W.; Fisher D.; Beanland R.
"Microcracks in CVD diamond produced by scaife polishing"
DOI: 10.1016/j.diamond.2024.111008

Petr Grigorev, Lucas Frérot, Fraser Birks, Adrien Gola, Jacek Golebiowski, Jan Grießer, Johannes L. Hörmann, Andreas Klemenz, Gianpietro Moras, Wolfram G. Nöhring, Jonas A. Oldenstaedt, Punit Patel, Thomas Reichenbach, Thomas Rocke, Lakshmi Shenoy, Michael
"matscipy: materials science at the atomic scale with Python"
DOI:10.21105/joss.05668

Adam Fisher, Julie B. Staunton, Huan Wu, Peter Brommer
"First Principles Validation of Energy Barriers in Ni75Al25"
DOI:10.1088/1361-651X/ad5c85

Gilkes J.; Storr M.T.; Maurer R.J.; Habershon S.
"Predicting Long-Time-Scale Kinetics under Variable Experimental Conditions with Kinetica.jl"
DOI: 10.1021/acs.jctc.4c00333

Harrison M.; Riva M.; Mousavi Nezhad M.; Guadagnini A.
"Estimation of auto-covariance of log hydraulic conductivity from Generalized Sub-Gaussian porosity and particle size random fields"
DOI: 10.1098/rspa.2023.0476

Sarmadi N.; Harrison M.; Mousavi Nezhad M.; Fisher Q.J.
"Hydraulic Fracture Propagation in Layered Heterogeneous Rocks with Spatially Non-Gaussian Random Hydromechanical Features"
DOI: 10.1007/s00603-024-03954-y

Holroyd O.A.; Cimpeanu R.; Gomes S.N.
"LINEAR QUADRATIC REGULATION CONTROL FOR FALLING LIQUID FILMS"
DOI: 10.1137/23M1548475

Klein B.P.; Stoodley M.A.; Morgan D.B.; Rochford L.A.; Williams L.B.S.; Ryan P.T.P.; Sattler L.; Weber S.M.; Hilt G.; Liddy T.J.; Lee T.-L.; Maurer R.J.; Duncan D.A.
"Probing the role of surface termination in the adsorption of azupyrene on copper"
DOI: 10.1039/d3nr04690g

Woodgate C.D.; Staunton J.B.
"Competition between phase ordering and phase segregation in the TixNbMoTaW and TixVNbMoTaW refractory high-entropy alloys"
DOI: 10.1063/5.0200862

Advincula X.R.; Blow K.E.; Bonn M.; Bui A.T.; Cheng Y.; Cox S.J.; della Pia F.; Diebold U.; Fumagalli L.; Goel G.; Hayton J.A.; Jiang Y.; Kapil V.; Kavokine N.; Koga K.; Laage D.; Lahav M.; Miao S.; Michaelides A.; Montero de Hijes P.; Morgenstern K.; Mukherjee T.; O'Neill N.; Pan
"Dynamics and nano-rheology of interfacial water: General discussion"
DOI: 10.1039/d3fd90064a

Advincula, Xavier R. (58500284200); Backus, Ellen H.G. (7004182887); Bartels-Rausch, Thorsten (6507832282); Benaglia, Simone (57195603591); Ben Ari, Gil (58796275300); Blow, Katarina E. (57223973582); Bonn, Mischa (57203194573); Bui, Anna T. (57638512500); Cox,
"Ice interfaces: General discussion"
DOI: 10.1039/d3fd90063k

2023

Blow K E, Whale T F, Quigley D, Sosso G C,
"Understanding the Impact of Ammonium Ion Substitutions on Heterogeneous Ice Nucleation",
Faraday Discussions, Advance Article (2023).
DOI: 10.1039/D3FD00097D

Blow K E, Tribello G A, Sosso, G C, Quigley, D,
"Interplay of multiple clusters and initial interface positioning for forward flux sampling simulations of crystal nucleation",
Journal of Chemical Physics, 158, 22, 224102 (2023).
DOI: 10.1063/5.0152343Link opens in a new window

Fakhoury Z, Sosso G C, Habershon S,
"Generating Protein Folding Trajectories Using Contact-Map-Driven Directed Walks",
Journal of Chemical Information and Modeling, 63, 7, 2181-2195 (2023).
DOI: 10.1021/acs.jcim.3c00023

Westermayr J, Gilkes J, Barrett R, Maurer R.J,
"High-throughput property-driven generative design of functional organic molecules",
Nature Computational Science 3, 2, 139-148 (2023).
DOI: 10.1038/s43588-022-00391-1

Ismail I, Chaudhuri S, Morgan D, Woodgate C D, Fakhoury Z, Targett J M, Pilgrim C, Maino C,
"Eat, Sleep, Code, Repeat: Tips for Early-Career Researchers in Computational Science" (2023).
DOI: 10.48550/arXiv.2310.13514

Sprittles J E, Liu J, Lockerby D A, Grafke T,
"Rogue nanowaves: A route to film rupture",
Phys. Rev. Fluids 8, L092001 (2023).
DOI: 10.1103/PhysRevFluids.8.L092001

Liu J, Zhao C, Lockerby D A, Sprittles J E,
"Thermal capillary waves on bounded nanoscale thin films",
Physical Review E, 107, 1, 15105 (2023).
DOI: 10.1103/PhysRevE.107.015105

Rajkumar A, Brommer P, Figiel Ł,
"An extensible density-biasing approach for molecular simulations of multicomponent block copolymers",
Soft Matter, 19, 8, 1569-1585 (2023).
DOI: 10.1039/d2sm01516a

Woodgate C D, Patrick C E, Lewis L H, Staunton J B,
"Revisiting Néel 60 years on: The magnetic anisotropy of L10 FeNi (tetrataenite)",
J. Appl. Phys. 134, 163905 (2023)
DOI: 10.1063/5.0169752

Woodgate C D, Staunton Julie B,
"Short-range order and compositional phase stability in refractory high-entropy alloys via first-principles theory and atomistic modeling: NbMoTa, NbMoTaW, and VNbMoTaW",
Physical Review Materials, 7, 1, 13801 (2023).
DOI: 10.1103/PhysRevMaterials.7.013801

Woodgate C D, Hedlund D, Lewis L H, Staunton J B,
"Interplay between magnetism and short-range order in medium- and high-entropy alloys: CrCoNi, CrFeCoNi, and CrMnFeCoNi",
Physical Review Materials, 7, 5, 53801 (2023). Featured Article
DOI: 10.1103/PhysRevMaterials.7.053801

2022

Allen C, Bartók A P,
"Optimal data generation for machine learned interatomic potentials",
Machine Learning: Science and Technology, 3, 4, 45031 (2022).
DOI: 10.1088/2632-2153/ac9ae7

Ismail I, Chantreau Majerus R, Habershon S,
"Graph-Driven Reaction Discovery: Progress, Challenges, and Future Opportunities",
Journal of Physical Chemistry A, 126, 40, 7051-7069 (2022).
DOI: 10.1021/acs.jpca.2c06408

Ismail I, Robertson C, Habershon S,
"Successes and challenges in using machine-learned activation energies in kinetic simulations",
Journal of Chemical Physics, 157, 1, 14109 (2022).
DOI: 10.1063/5.0096027

Zhao C, Liu J, Lockerby D A, Sprittles J E,
"Fluctuation-driven dynamics in nanoscale thin-film flows: Physical insights from numerical investigations",
Physical Review Fluids, 7, 2, 24203 (2022).
DOI: 10.1103/PhysRevFluids.7.024203

Barnard T, Tseng S, Darby J P, Bartók A P, Broo A, Sosso G C,
"Leveraging genetic algorithms to maximise the predictive capabilities of the SOAP descriptor",
Molecular Systems Design and Engineering, 3, 300-315, (2022).
DOI: 10.1039/d2me00149g

Woodgate C D, Staunton J B,
"Compositional phase stability in medium-entropy and high-entropy Cantor-Wu alloys from an ab initio all-electron Landau-type theory and atomistic modeling",
Physical Review B, 105, 11, 115124 (2022).
DOI: 10.1103/PhysRevB.105.115124

2021

Blow K E, Quigley D, Sosso G C,
"The seven deadly sins: When computing crystal nucleation rates, the devil is in the details",
Journal of Chemical Physics, 155, 4, 40901 (2021).
DOI: 10.1063/5.0055248

Marchant G A, Woodgate C D, Patrick C E, Staunton J B,
"Ab initio calculations of the phase behavior and subsequent magnetostriction of Fe1−xGax within the disordered local moment picture",
Phys. Rev. B 103, 094414 (2021)
DOI: 10.1103/PhysRevB.103.094414