Göran Wahnström

2023

Anharmonicity of the antiferrodistortive soft mode in barium zirconate BaZrO3

2021

Complexions and grain growth retardation: First-principles modeling of phase boundaries in WC-Co cemented carbides at elevated temperatures

2021

Dynasor - A Tool for Extracting Dynamical Structure Factors and Current Correlation Functions from Molecular Dynamics Simulations

2021

Modeling of vibrational and configurational degrees of freedom in hexagonal and cubic tungsten carbide at high temperatures

2021

First-principles modeling of complexions at the phase boundaries in Ti-doped WC-Co cemented carbides at finite temperatures

2020

BaZrO3 stability under pressure: The role of nonlocal exchange and correlation

A computational study of the temperature dependence of interface and surface energies in WC–Co cemented carbides

2020

Unraveling the ground-state structure of BaZrO3 by neutron scattering experiments and first-principle calculations

2020

The role of oxygen vacancies on the vibrational motions of hydride ions in the oxyhydride of barium titanate

Percolation Transition in Hole-Conducting Acceptor-Doped Barium Zirconate

2019

Local structure and vibrational dynamics in indium-doped barium zirconate

2019

Band: Vs. polaron: Vibrational motion and chemical expansion of hydride ions as signatures for the electronic character in oxyhydride barium titanate

Wetting of surfaces and grain boundaries in cemented carbides and the effect from local chemistry

CCBuilder: a software that produces synthetic microstructures of WC-Co cemented carbides

Finite element simulations of thermal residual stresses in realistic 3D WC-Co microstructures

2019

Very-small angle neutron scattering study on grain coarsening inhibition by V-doping of WC-Co composites

High resolution STEM investigation of interface layers in cemented carbides

2017

Defect segregation to grain boundaries in BaZrO3 from first-principles free energy calculations

Comparison of Space-Charge Formation at Grain Boundaries in Proton-Conducting BaZrO3 and BaCeO3

2016

Polaronic contributions to oxidation and hole conductivity in acceptor-doped BaZrO3

2016

First-principles derived complexion diagrams for phase boundaries in doped cemented carbides

2015

Size and shape of oxygen vacancies and protons in acceptor-doped barium zirconate

A computational study of special grain boundaries in WC–Co cemented carbides

2015

Implications of the band gap problem on oxidation and hydration in acceptor-doped barium zirconate

Molecular dynamics simulation of WC/WC grain boundary sliding resistance in WC–Co cemented carbides at high temperature

A computational study of interfaces in WC-Co cemented carbides

Molecular dynamics simulation of WC/WC grain boundary sliding: the effect of thin cobalt films on sliding resistance

2013

Theoretical modeling of defect segregation and space-charge formation in the BaZrO3 (210) 001 tilt grain boundary

2013

Oxygen vacancy segregation in grain boundaries of BaZrO3 using interatomic potentials

2013

Origin of Space Charge in Grain Boundaries of Proton-Conducting BaZrO3

Effect of Boron on Carbide Coarsening at 873 K (600°C) in 9 to 12 pct Chromium Steels

Interface structure in a WC-Co alloy co-doped with VC and Cr3C2

2012

Oxygen vacancy segregation and space-charge effects in grain boundaries of dry and hydrated BaZrO3

2012

First-principles study of an interfacial phase diagram in the V-doped WC-Co system

2011

First-principles investigation of the stability of MN and CrMN precipitates under coherency strains in alpha-Fe (M = V, Nb, Ta)

Transition Metal Solubilities in WC in Cemented Carbide Materials

A computational study of thin cubic carbide films in WC/Co interfaces

Substitutional doping and oxygen vacancies in La2Zr2O7 pyrochlore oxide

2010

Theoretical study of interface structure and energetics in semicoherent Fe(001)/MX(001) systems (M=Sc, Ti, V, Cr, Zr, Nb, Hf, Ta; X=C or N)

Theoretical investigation of moderate misfit and interface energetics in the Fe/VN system

Using Neutron Spin-Echo To Investigate Proton Dynamics in Proton-Conducting Perovskites

2010

Determination of nanocrystal size distribution in magnetic multicore particles including dipole-dipole interactions and magnetic anisotropy: A Monte Carlo study

2010

Theory of ultrathin films at metal-ceramic interfaces

The effect of dipolar interactions in clusters of magnetic nanocrystals

Effective magnetic moment of magnetic multicore nanoparticles

Quasielastic neutron scattering of hydrated BaZr0.90A0.10O2.95 (A = Y and Sc)

Protonic defects in pure and doped La2Zr2O7 pyrochlore oxide

Atomic Scale Materials Theory Meets Industry

Monte Carlo simulation of magnetic multi-core nanoparticles

Influence of Pt on the metal-oxide interface during high temperature oxidation of NiAl bulk materials

Energetics and structure of interfaces in WC-Co alloys from first-principles calculations

Nature of boron solution and diffusion in alpha-iron

Path integral treatment of proton transport processes in BaZrO3.

Motion of nanometer sized magnetic particles in a magnetic field gradient

Monte Carlo Simulation of Multi-Core Magnetic Nanoparticles

Motion of nanometer sized magnetic particles in a magnetic field gradient

Morphology of WC grains in WC-Co alloys

Effect of acceptor dopants on the proton mobility in BaZrO3: A density functional investigation

Structure and thermodynamic stability of hydrogen interstitials in BaZrO3 perovskite oxide from density functional calculations

Theoretical investigation of the motion of magnetic nanoparticles in a magnetic field gradient

Early stages of phase separation using three-dimensional atom probe and atomistic modelling

Density-functional calculations of prefactors and activation energies for H diffusion in BaZrO3

Morphology of WC grains in WC-Co alloys: Theoretical determination of grain shape

Thermodynamics of doping and vacancy formation in BaZrO3 perovskite oxide from density functional calculations

Mechanisms of plastic deformation of WC-Co and Ti(C,N)-WC-Co

Effect of Sigma2 grain boundaries on plastic deformation of WC-Co cemented carbides

Strength and reinforcement of interfaces in cemented carbides

Effect of sigma-2 grain boundaries on plastic deformation of WC-Co cemented carbides

Effect of TaC on plastic deformation of WC-Co and Ti(C,N)-WC-Co

Water desorption from an oxygen covered Pt(111) surface: multi-channel desorption

Vibrational Properties of Protons in Hydrated BaInxZr1-xO3-x/2

WC grain shape as a function of the carbon potential in WC-Co alloys

An interaction model for OH + H2O-mixed and pure H2O overlayers

A kinetic Monte Carlo study of proton diffusion in disordered perovskite structured lattices based on first-principles calculations

Quantitative analysis of WC grain shape in sintered WC-Co cemented carbides

Kinetic Monte Carlo Study of Al-Mg Precipitation

An interaction model for OH+H2O -mixed and pure H2O overlayers adsorbed on Pt(111)

The segmental and rotational dynamics of PPO investigated by neutron scattering and molecular dynamics simulations

Diffusion in Solids

Hydrogen tunneling on a metal surface: A density-functional study of H and D atoms on Cu(001)

Interface energy of semicoherent metal-ceramic interfaces

Activation energies for quantum diffusion of hydrogen in metals and on metal surfaces using delocalized nuclei within density-functional theory

Effects of cobalt intergranular segregation on interface energetics in WC-Co

Self-trapping and diffusion of hydrogen in Nb and Ta from first principles

Density-Functional Based Modeling of the Intermediate in the Water Production Reaction on Pt(111)

Cemented carbide

Quantum motion of hydrogen on Cu(001) using first-principles calculations

Energetics, vibrational spectrum, and scanning tunneling microscopy images for the intermediate in water production reaction on Pt(111) from density functional calculations

Bridging between micro- and macroscales of materials by mesoscopic models

Effect of grain boundary geometry on plastic deformation in WC-Co

Quantum treatment of H adsorbed on a P(111) surface

Density-functional bridge between surfaces and interfaces

Neglected adsorbate interactions behind diffusion prefactor anomalies on metals