6 papers
Impact of interstitial carbon on local lattice distortions in CoCrFeMnNi high-entropy alloys
Alevtina Smekhova, Alexei Kuzmin, G. Mohan Muralikrishna +5
Here, we explore component-dependent local lattice distortions in polycrystalline, equiatomic, face-centered cubic CrMnFeCoNi high-entropy alloys and their modifications induced by…
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 uptake and hydride formation in AlCoCrFeNi high-entropy alloys: First-principles, universal-potential, and experimental study
Fritz Körmann, Yuji Ikeda, Konstantin Glazyrin +9
Hydrogen uptake in complex multicomponent alloys, including high-entropy alloys (HEAs), governs both hydrogen storage capacity and resistance to hydrogen-induced degradation. We co…
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…
Lattice distortions and non-sluggish diffusion in BCC refractory high entropy alloys
Jingfeng Zhang, Xiang Xu, Fritz Körmann +10
Refractory high-entropy alloys (RHEAs) have emerged as promising candidates for extreme high-temperature applications, for example, in next-generation turbines and nuclear reactors…
Accelerating ab initio melting property calculations with machine learning: Application to the high entropy alloy TaVCrW
Li-Fang Zhu, Fritz Koermann, Qing Chen +3
Melting properties are critical for designing novel materials, especially for discovering high-performance, high-melting refractory materials. Experimental measurements of these pr…