Albert Glensk
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View article: Erratum: Machine learning for metallurgy III: A neural network potential for Al-Mg-Si [Phys. Rev. Materials <b>5</b>, 053805 (2021)]
Erratum: Machine learning for metallurgy III: A neural network potential for Al-Mg-Si [Phys. Rev. Materials <b>5</b>, 053805 (2021)] Open
Received 7 June 2021DOI:https://doi.org/10.1103/PhysRevMaterials.5.079901©2021 American Physical SocietyPhysics Subject Headings (PhySH)Research AreasDensity functional theoryDiffusion & dynamics of clustersInteratomic & molecular potentia…
View article: Machine learning for metallurgy III: A neural network potential for Al-Mg-Si
Machine learning for metallurgy III: A neural network potential for Al-Mg-Si Open
High-strengthmetal alloys achieve their performance via careful control of the nucleation, growth, and kinetics of precipitation. Alloy mechanical properties are then controlled by atomic scale phenomena such as shearing of the precipitate…
View article: Machine learning for metallurgy I. A neural-network potential for Al-Cu
Machine learning for metallurgy I. A neural-network potential for Al-Cu Open
High-strength metal alloys achieve their performance via careful control of precipitates and solutes. The nucleation, growth, and kinetics of precipitation, and the resulting mechanical properties, are inherently atomic scale phenomena, pa…
View article: Phonon Lifetimes throughout the Brillouin Zone at Elevated Temperatures from Experiment and<i>Ab Initio</i>
Phonon Lifetimes throughout the Brillouin Zone at Elevated Temperatures from Experiment and<i>Ab Initio</i> Open
We obtain phonon lifetimes in aluminium by inelastic neutron scattering experiments, by ab initio molecular dynamics, and by perturbation theory. At elevated temperatures significant discrepancies are found between experiment and perturbat…
View article: Anomalous Phonon Lifetime Shortening in Paramagnetic CrN Caused by Spin-Lattice Coupling: A Combined Spin and <i>Ab Initio</i> Molecular Dynamics Study
Anomalous Phonon Lifetime Shortening in Paramagnetic CrN Caused by Spin-Lattice Coupling: A Combined Spin and <i>Ab Initio</i> Molecular Dynamics Study Open
We study the mutual coupling of spin fluctuations and lattice vibrations in paramagnetic CrN by combining atomistic spin dynamics and ab initio molecular dynamics. The two degrees of freedom are dynamically coupled, leading to nonadiabatic…
View article: Temperature dependence of the Gibbs energy of vacancy formation of fcc Ni
Temperature dependence of the Gibbs energy of vacancy formation of fcc Ni Open
Quantum-mechanical calculations are used to determine the temperature dependence of the Gibbs energy of vacancy formation in nickel. Existing data reveal a discrepancy between the high-temperature estimates from experiments and low-tempera…
View article: Strong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics
Strong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics Open
We study the impact of lattice vibrations on magnetic and electronic properties of paramagnetic bcc and fcc iron at finite temperature, employing the disordered local moments molecular dynamics (DLM-MD) method. Vibrations strongly affect t…
View article: Effects of aluminum on hydrogen solubility and diffusion in deformed Fe-Mn alloys
Effects of aluminum on hydrogen solubility and diffusion in deformed Fe-Mn alloys Open
We discuss hydrogen diffusion and solubility in aluminum alloyed Fe-Mn alloys. The systems of interest are subjected to tetragonal and isotropic deformations. Based on ab initio modelling, we calculate solution energies, then employ Oriani…
View article: Effects of Aluminum on Hydrogen Solubility and Diffusion in Deformed Fe-Mn Alloys
Effects of Aluminum on Hydrogen Solubility and Diffusion in Deformed Fe-Mn Alloys Open
We discuss hydrogen diffusion and solubility in aluminum alloyed Fe-Mn alloys. The systems of interest are subjected to tetragonal and isotropic deformations. Based on ab initio modelling, we calculate solution energies and then employ Ori…
View article: Improved method of calculating<i>ab initio</i>high-temperature thermodynamic properties with application to ZrC
Improved method of calculating<i>ab initio</i>high-temperature thermodynamic properties with application to ZrC Open
Thermodynamic properties of ZrC are calculated up to the melting point ( T melt ≈ 3700 K ), using density functional theory (DFT) to obtain the fully anharmonic vibrational contribution, and including electronic excitations. A significant …
View article: Random phase approximation up to the melting point: Impact of anharmonicity and nonlocal many-body effects on the thermodynamics of Au
Random phase approximation up to the melting point: Impact of anharmonicity and nonlocal many-body effects on the thermodynamics of Au Open
Application of the generalized gradient corrected functional within standard density-functional theory results in a dramatic failure for Au, leading to divergent thermodynamic properties well below the melting point. By combining the upsam…
View article: Understanding Anharmonicity in fcc Materials: From its Origin to<i>ab initio</i>Strategies beyond the Quasiharmonic Approximation
Understanding Anharmonicity in fcc Materials: From its Origin to<i>ab initio</i>Strategies beyond the Quasiharmonic Approximation Open
We derive the Gibbs energy including the anharmonic contribution due to phonon-phonon interactions for an extensive set of unary fcc metals (Al, Ag, Au, Cu, Ir, Ni, Pb, Pd, Pt, Rh) by combining density-functional-theory (DFT) calculations …