J. Staunton

activity

20002026

most citedTemperature dependent magnetic anisotropy in metallic magnets from an ab-initio electronic structure theory: L1_0-ordered FePt

196 citations · 2.1k across the 70 of their papers we have counts for

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53 papers · 1 filter

cond-mat.mtrl-sci2026

Formation of $L 1_{2}$ -ordered $γ^{'}$ - $Ni_{3} Al$ 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, $L 1_{2}$ -ordered $γ^{'}$ - $Ni_{3} Al$ precipitates can…

cond-mat.mtrl-sci2025★ 3 cited

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…

cond-mat.mtrl-sci2024★ 23 cited

Structure, short-range order, and phase stability of the Al $_{x}$ CrFeCoNi 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 Al $_{x}$ CrFeCoNi high-entropy alloy. Our approach is based on a perturbative analysis of the internal energy of the paramagnetic solid solution as…

cond-mat.mtrl-sci2024★ 2 cited

First Principles Validation of Energy Barriers in Ni $_{75}$ Al $_{25}$

Adam Fisher, Julie B. Staunton, Huan Wu +1

Precipitates in Nickel-based superalloys form during heat treatment on a time scale inaccessible to direct molecular dynamics simulation, but could be studied using kinetic Monte C…

cond-mat.mtrl-sci2024★ 17 cited

Competition between phase ordering and phase segregation in the Ti $_{x}$ NbMoTaW and Ti $_{x}$ VNbMoTaW 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…

cond-mat.mtrl-sci2024★ 9 cited

Integrated ab initio modelling of atomic order and magnetic anisotropy for rare-earth-free magnet design: effects of alloying additions in $L 1_{0}$ 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…

cond-mat.mtrl-sci2023★ 1 cited

Origin of Incommensurate Magnetic Order in Rare-Earth Magnetic Weyl Semimetals

Juba Bouaziz, Gustav Bihlmayer, Christopher E. Patrick +2

We investigate rare-earth magnetic Weyl semimetals through first-principles simulations, analyzing the connection between incommensurate magnetic order and the presence of Weyl nod…

cond-mat.mtrl-sci2023★ 15 cited

A collinear-spin machine learned interatomic potential for Fe $_{7}$ Cr $_{2}$ Ni alloy

Lakshmi Shenoy, Christopher D. Woodgate, Julie B. Staunton +4

We have developed a new machine learned interatomic potential for the prototypical austenitic steel Fe $_{7}$ Cr $_{2}$ Ni, using the Gaussian approximation potential (GAP) framework.…

cond-mat.mtrl-sci2023

Theory of defect-induced crystal field perturbations in rare earth magnets

Christopher E. Patrick, Yixuan Huang, Laura H. Lewis +1

We present a theory describing the single-ion anisotropy of rare earth (RE) magnets in the presence of point defects. Taking the RE-lean 1:12 magnet class as a prototype, we use fi…

cond-mat.mtrl-sci2023★ 33 cited

Revisiting Néel 60 years on: the magnetic anisotropy of $L 1_{0}$ FeNi (tetrataenite)

Christopher D. Woodgate, Christopher E. Patrick, Laura H. Lewis +1

The magnetocrystalline anisotropy energy of atomically ordered $L 1_{0}$ FeNi (the meteoritic mineral tetrataenite) is studied within a first-principles electronic structure…

cond-mat.mtrl-sci2023★ 37 cited

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…

cond-mat.mtrl-sci2023★ 7 cited

Quantification of electronic and magnetoelastic mechanisms of first-order magnetic phase transitions from first principles: application to caloric effects in La(Fe $_{x}$ Si $_{1 - x}$ ) $_{13}$

Eduardo Mendive Tapia, Christopher E. Patrick, Tilmann Hickel +2

La(Fe $_{x}$ Si $_{1 - x}$ ) $_{13}$ and derived quaternary compounds are well-known for their giant, tunable, magneto- and barocaloric responses around a first-order paramagnetic-ferromagn…

cond-mat.mtrl-sci2023★ 20 cited

Crucial role of Fe in determining the hard magnetic properties of Nd $_{2}$ Fe $_{14}$ B

Juba Bouaziz, Christopher E. Patrick, Julie B. Staunton

Nd $_{2}$ Fe $_{14}$ B's unsurpassed, hard magnetic properties for a wide range of temperatures result from a combination of a large volume magnetization from Fe and a strong single-ion…

cond-mat.mtrl-sci2022★ 26 cited

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…

cond-mat.mtrl-sci2022★ 38 cited

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…

cond-mat.mtrl-sci2022★ 52 cited

Fermi-surface origin of skyrmion lattices in centrosymmetric rare-earth intermetallics

Juba Bouaziz, Eduardo Mendive-Tapia, Stefan Blügel +1

We show from first-principles that barrel-shaped structures within the Fermi surface of the centrosymmetric intermetallic compounds GdRu $_{2}$ Si $_{2}$ and Gd $_{2}$ PdSi $_{3}$ give rise to F…

cond-mat.mtrl-sci2022★ 30 cited

Real-space visualization of short-range antiferromagnetic correlations in a magnetically enhanced thermoelectric

Raju Baral, Jacob Christensen, Parker Hamilton +10

Short-range magnetic correlations can significantly increase the thermopower of magnetic semiconductors, representing a noteworthy development in the decades-long effort to develop…

cond-mat.mtrl-sci2020★ 29 cited

Short period magnetization texture of B20-MnGe explained by thermally fluctuating local moments

Eduardo Mendive-Tapia, Manuel dos Santos Dias, Sergii Grytsiuk +3

B20-type compounds, such as MnSi and FeGe, host helimagnetic and skyrmion phases at the mesoscale, which are canonically explained by the combination of ferromagnetic isotropic int…

cond-mat.mtrl-sci2020★ 16 cited

Spin orientation and magnetostriction of Tb $_{1 - x}$ Dy $_{x}$ Fe $_{2}$ from first principles

Christopher E. Patrick, George A. Marchant, Julie B. Staunton

The optimal amount of dysprosium in the highly magnetostrictive rare-earth compounds Tb $_{1 - x}$ Dy $_{x}$ Fe $_{2}$ for room temperature applications has long been known to be $x$ =0.73 (Te…

cond-mat.mtrl-sci2020★ 13 cited

Caloric effects around phase transitions in magnetic materials described by ab initio theory: The electronic glue and fluctuating local moments

Eduardo Mendive-Tapia, Julie B. Staunton

We describe magneto-, baro- and elastocaloric effects (MCEs, BCEs and eCEs) in materials which possess both discontinuous (first-order) and continuous (second-order) magnetic phase…

cond-mat.mtrl-sci2020★ 28 cited

First-order ferromagnetic transitions of lanthanide local moments in divalent compounds: An itinerant electron positive feedback mechanism and Fermi surface topological change

Eduardo Mendive-Tapia, Durga Paudyal, Leon Petit +1

Around discontinuous (first-order) magnetic phase transitions the strong caloric response of materials to the application of small fields is widely studied for the development of s…

cond-mat.mtrl-sci2019★ 47 cited

Temperature-dependent magnetocrystalline anisotropy of rare earth/transition metal permanent magnets from first principles: The light RCo $_{5}$ (R=Y, La-Gd) intermetallics

Christopher E. Patrick, Julie B. Staunton

Computational design of more efficient rare earth/transition metal (RE-TM) permanent magnets requires accurately calculating the magnetocrystalline anisotropy (MCA) at finite tempe…

cond-mat.mtrl-sci2019★ 12 cited

Crystal field coefficients for yttrium analogues of rare-earth/transition-metal magnets using density-functional theory in the projector-augmented wave formalism

Christopher E. Patrick, Julie B. Staunton

We present a method of calculating crystal field coefficients of rare-earth/transition-metal (RE-TM) magnets within density-functional theory (DFT). The principal idea of the metho…

cond-mat.mtrl-sci2019★ 10 cited

Structural and magnetic properties of GdCo $_{5 - x}$ Ni $_{x}$

Amy L. Tedstone, Christopher E. Patrick, Santosh Kumar +4

GdCo $_{5}$ may be considered as two sublattices - one of Gd and one of Co - whose magnetizations are in antiparallel alignment, forming a ferrimagnet. Substitution of nickel in the c…

Formation of L12​-ordered γ′-Ni3​Al precipitates in ternary Cu-Ni-Al alloys modelled using an ab initio concentration wave theory and atomistic simulations

Emergent B2 chemical orderings in the AlTiVNb and AlTiCrMo refractory high-entropy superalloys studied via first-principles theory and atomistic modelling

Structure, short-range order, and phase stability of the Alx​CrFeCoNi high-entropy alloy: Insights from a perturbative, DFT-based analysis

First Principles Validation of Energy Barriers in Ni75​Al25​

Competition between phase ordering and phase segregation in the Tix​NbMoTaW and Tix​VNbMoTaW refractory high-entropy alloys

Integrated ab initio modelling of atomic order and magnetic anisotropy for rare-earth-free magnet design: effects of alloying additions in L10​ FeNi

Origin of Incommensurate Magnetic Order in Rare-Earth Magnetic Weyl Semimetals

A collinear-spin machine learned interatomic potential for Fe7​Cr2​Ni alloy

Theory of defect-induced crystal field perturbations in rare earth magnets

Revisiting Néel 60 years on: the magnetic anisotropy of L10​ FeNi (tetrataenite)

Interplay between magnetism and short-range order in medium- and high-entropy alloys: CrCoNi, CrFeCoNi, and CrMnFeCoNi

Quantification of electronic and magnetoelastic mechanisms of first-order magnetic phase transitions from first principles: application to caloric effects in La(Fex​Si1−x​)13​

Crucial role of Fe in determining the hard magnetic properties of Nd2​Fe14​B

Compositional phase stability in medium-entropy and high-entropy Cantor-Wu alloys from an ab initio all-electron, Landau-type theory and atomistic modelling

Short-range order and compositional phase stability in refractory high-entropy alloys via first principles theory and atomistic modelling: NbMoTa, NbMoTaW and VNbMoTaW

Fermi-surface origin of skyrmion lattices in centrosymmetric rare-earth intermetallics

Real-space visualization of short-range antiferromagnetic correlations in a magnetically enhanced thermoelectric

Short period magnetization texture of B20-MnGe explained by thermally fluctuating local moments

Spin orientation and magnetostriction of Tb1−x​Dyx​Fe2​ from first principles

Caloric effects around phase transitions in magnetic materials described by ab initio theory: The electronic glue and fluctuating local moments

First-order ferromagnetic transitions of lanthanide local moments in divalent compounds: An itinerant electron positive feedback mechanism and Fermi surface topological change

Temperature-dependent magnetocrystalline anisotropy of rare earth/transition metal permanent magnets from first principles: The light RCo5​ (R=Y, La-Gd) intermetallics

Crystal field coefficients for yttrium analogues of rare-earth/transition-metal magnets using density-functional theory in the projector-augmented wave formalism

Structural and magnetic properties of GdCo5−x​Nix​

Formation of $L 1_{2}$ -ordered $γ^{'}$ - $Ni_{3} Al$ precipitates in ternary Cu-Ni-Al alloys modelled using an ab initio concentration wave theory and atomistic simulations

Structure, short-range order, and phase stability of the Al $_{x}$ CrFeCoNi high-entropy alloy: Insights from a perturbative, DFT-based analysis

First Principles Validation of Energy Barriers in Ni $_{75}$ Al $_{25}$

Competition between phase ordering and phase segregation in the Ti $_{x}$ NbMoTaW and Ti $_{x}$ VNbMoTaW refractory high-entropy alloys

Integrated ab initio modelling of atomic order and magnetic anisotropy for rare-earth-free magnet design: effects of alloying additions in $L 1_{0}$ FeNi

A collinear-spin machine learned interatomic potential for Fe $_{7}$ Cr $_{2}$ Ni alloy

Revisiting Néel 60 years on: the magnetic anisotropy of $L 1_{0}$ FeNi (tetrataenite)

Quantification of electronic and magnetoelastic mechanisms of first-order magnetic phase transitions from first principles: application to caloric effects in La(Fe $_{x}$ Si $_{1 - x}$ ) $_{13}$

Crucial role of Fe in determining the hard magnetic properties of Nd $_{2}$ Fe $_{14}$ B

Spin orientation and magnetostriction of Tb $_{1 - x}$ Dy $_{x}$ Fe $_{2}$ from first principles

Temperature-dependent magnetocrystalline anisotropy of rare earth/transition metal permanent magnets from first principles: The light RCo $_{5}$ (R=Y, La-Gd) intermetallics

Structural and magnetic properties of GdCo $_{5 - x}$ Ni $_{x}$