213 citations · 570 across the 10 of their papers we have counts for
10 papers
An Ontology for Machine Learning Interatomic Potentials
Daniel Hernández, Jong Hyun Jung, Yuji Ikeda +11
Machine learning interatomic potentials (MLIPs) approximate quantum-mechanical energies and forces---conventionally computed by density functional theory (DFT) or wave-function met…
Hydrogen diffusion in TiCrH Laves phases: A combined ab initio and machine-learning-potential study
Pranav Kumar, Fritz Körmann, Kaveh Edalati +2
The kinetics of hydrogen diffusion in C15 cubic and C14 hexagonal TiCrH (0 < <= 4) Laves-phase hydrogen storage alloys is investigated with density functional theory (D…
Machine learning-enabled tomographic imaging of chemical short-range atomic ordering
Yue Li, Timoteo Colnaghi, Yilun Gong +13
In solids, chemical short-range order (CSRO) refers to the self-organisation of atoms of certain species occupying specific crystal sites. CSRO is increasingly being envisaged as a…
Magnetic Moment Tensor Potentials for collinear spin-polarized materials reproduce different magnetic states of bcc Fe
Ivan Novikov, Blazej Grabowski, Fritz Kormann +1
We present the magnetic Moment Tensor Potentials (mMTPs), a class of machine-learning interatomic potentials, accurately reproducing both vibrational and magnetic degrees of freedo…
Ab initio vibrational free energies including anharmonicity for multicomponent alloys
Blazej Grabowski, Yuji Ikeda, Fritz Körmann +4
A density-functional-theory based approach to efficiently compute numerically exact vibrational free energies - including anharmonicity - for chemically complex multicomponent allo…
Impact of lattice relaxations on phase transitions in a high-entropy alloy studied by machine-learning potentials
Tatiana Kostiuchenko, Fritz Körmann, Jörg Neugebauer +1
Recently, high-entropy alloys (HEAs) have attracted wide attention due to their extraordinary materials properties. A main challenge in identifying new HEAs is the lack of efficien…
Anomalous phonon lifetime shortening in paramagnetic CrN caused by magneto-lattice coupling: A combined spin and ab initio molecular dynamics study
Irina Stockem, Anders Bergman, Albert Glensk +5
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…
Temperature-dependent phonon spectra of magnetic random solid solutions
Yuji Ikeda, Fritz Körmann, Biswanath Dutta +4
A first-principles-based method for computing phonons of magnetic random solid solutions including thermal magnetic fluctuations is developed. The method takes fluctuations of forc…
Structural stability and thermodynamics of CrN magnetic phases from ab initio and experiment
Liangcai Zhou, David Holec, Matthias Bartosik +4
The dynamical and thermodynamic phase stabilities of the stoichiometric compound CrN including different structural and magnetic configurations are comprehensively investigated usi…
A new type of temperature driven reorientation transition in magnetic thin films
F. Koermann, S. Schwieger, J. Kienert +1
We present a new type of temperature driven spin reorientation transition (SRT) in thin films. It can occur when the lattice and the shape anisotropy favor different easy direction…