38 citations · 207 across the 18 of their papers we have counts for
18 papers
Probing the transport properties of Cantor-Wu alloys by means of femtosecond and nanosecond laser ablation
David Redka, Maximilian Spellauge, Rosemary Babu +5
Single-pulse laser ablation thresholds of selected equiatomic Cantor-Wu alloys - FeNi, CoNi, CrFeNi, CrCoNi, and CrMnFeCoNi - are measured for femtosecond and nanosecond pulse dura…
Formation of -ordered - precipitates in ternary Cu-Ni-Al alloys modelled using an ab initio concentration wave theory and atomistic simulations
Christopher D. Woodgate, Hubert J. Naguszewski, Samuel L. Deacon +4
Precipitation-strengthened Cu-Ni-Al alloys are of interest for technological applications because coherent, -ordered - precipitates can…
Loss of altermagnetic order and smooth restoration of Kramers' spin degeneracy with increasing temperature in CrSb and MnTe
Christopher D. Woodgate, Nabil Menai, Arthur Ernst +1
We describe how thermally induced spin fluctuations modify the electronic structures of two prototypical altermagnets, CrSb and MnTe, via application of the disordered local moment…
Microstructural Evolution and Crystallization Behavior of Amorphous Medium-Entropy Ti-Nb-Zr-Ag Thin Films
Anna Benediktová, Lucie Nedvědová, Michal Procházka +6
Improving the performance of metallic implants increasingly relies on the development of multifunctional surface modifications that combine structural stability, bioactivity, and p…
Electronic structure, phase stability, and transport properties of the AlTiVCr lightweight high-entropy alloy: A computational study
Christopher D. Woodgate, Hubert J. Naguszewski, Nicolas F. Piwek +1
We investigate the thermodynamics and phase stability of the AlTiVCr lightweight high-entropy alloy using a combination of ab initio electronic structure calculations, a concentrat…
Optimal parallelisation strategies for flat histogram Monte Carlo sampling
Hubert J. Naguszewski, Christopher D. Woodgate, David Quigley
Flat histogram methods, such as Wang--Landau sampling, provide a means for high-throughput calculation of phase diagrams of atomistic/lattice model systems. Many parallelisation sc…
Lattice vacancy migration barriers in Fe-Ni alloys, and why Ni atoms diffuse slowly: An ab initio study
Adam M. Fisher, Christopher D. Woodgate, Xiaoyu Zhang +3
The mobility of both Fe and Ni atoms in ferromagnetic FeNi alloys () is investigated within the framework of ab initio electronic structure calcula…
BraWl: Simulating the thermodynamics and phase stability of multicomponent alloys using conventional and enhanced sampling techniques
Hubert J. Naguszewski, Livia B. Pártay, David Quigley +1
We present BraWl, a Fortran package implementing a range of conventional and enhanced sampling algorithms for exploration of the phase space of the Bragg-Williams model, facilitati…
Emergent B2 chemical orderings in the AlTiVNb and AlTiCrMo refractory high-entropy superalloys studied via first-principles theory and atomistic modelling
Christopher D. Woodgate, Hubert J. Naguszewski, David Redka +3
We study the thermodynamics and phase stability of the AlTiVNb and AlTiCrMo refractory high-entropy superalloys using a combination of \textit{ab initio} electronic structure theor…
Structure, short-range order, and phase stability of the AlCrFeCoNi high-entropy alloy: Insights from a perturbative, DFT-based analysis
Christopher D. Woodgate, George A. Marchant, Livia B. Pártay +1
We study the phase behaviour of the AlCrFeCoNi high-entropy alloy. Our approach is based on a perturbative analysis of the internal energy of the paramagnetic solid solution as…
Competition between phase ordering and phase segregation in the TiNbMoTaW and TiVNbMoTaW refractory high-entropy alloys
Christopher D. Woodgate, Julie B. Staunton
Refractory high-entropy alloys are under consideration for applications where materials are subjected to high temperatures and levels of radiation, such as in the fusion power sect…
Integrated ab initio modelling of atomic order and magnetic anisotropy for rare-earth-free magnet design: effects of alloying additions in FeNi
Christopher D. Woodgate, Laura H. Lewis, Julie B. Staunton
We describe an integrated modelling approach to accelerate the search for novel, single-phase, multicomponent materials with high magnetocrystalline anisotropy (MCA). For a given s…
Eat, Sleep, Code, Repeat: Tips for Early-Career Researchers in Computational Science
Idil Ismail, Shayantan Chaudhuri, Dylan Morgan +5
This article is intended as a guide for new graduate students in the field of computational science. With the increasing influx of students from diverse backgrounds joining the eve…
A collinear-spin machine learned interatomic potential for FeCrNi alloy
Lakshmi Shenoy, Christopher D. Woodgate, Julie B. Staunton +4
We have developed a new machine learned interatomic potential for the prototypical austenitic steel FeCrNi, using the Gaussian approximation potential (GAP) framework.…
Revisiting Néel 60 years on: the magnetic anisotropy of FeNi (tetrataenite)
Christopher D. Woodgate, Christopher E. Patrick, Laura H. Lewis +1
The magnetocrystalline anisotropy energy of atomically ordered FeNi (the meteoritic mineral tetrataenite) is studied within a first-principles electronic structure…
Interplay between magnetism and short-range order in medium- and high-entropy alloys: CrCoNi, CrFeCoNi, and CrMnFeCoNi
Christopher D. Woodgate, Daniel Hedlund, L. H. Lewis +1
The impact of magnetism on predicted atomic short-range order in three medium- and high-entropy alloys is studied using a first-principles, all-electron, Landau-type linear respons…
Compositional phase stability in medium-entropy and high-entropy Cantor-Wu alloys from an ab initio all-electron, Landau-type theory and atomistic modelling
Christopher D. Woodgate, Julie B. Staunton
We describe implementation and analysis of a first-principles theory, derived in an earlier work, for the leading terms in an expansion of a Gibbs free energy of a multi-component…
Short-range order and compositional phase stability in refractory high-entropy alloys via first principles theory and atomistic modelling: NbMoTa, NbMoTaW and VNbMoTaW
Christopher D. Woodgate, Julie B. Staunton
Using an all-electron, first principles, Landau-type theory, we study the nature of short-range order and compositional phase stability in equiatomic refractory high entropy alloys…