From the 7 of 221 papers with an AI index.
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- University of OxfordGB104 papers
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- University of GroningenNL86 papers
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7 papers · 1 filter
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…
Machine-learning octet -type binary compounds across chemical space with domain knowledge of the interatomic bond
Rohan Kumar, Mariano D. Forti, Aakash A. Naik +2
The prediction of the structural stability of octet -type binary compounds is a classical materials informatics problem. The challenge is to capture the relative stability of 4…
A high-dimensional neural network potential for finite-temperature phenomena in NiTi martensite
Petr Jaroš, Petr Sedlák, Petr Šesták +3
We present a high-dimensional neural network potential (HDNNP) for the martensitic phase of the NiTi shape-memory alloy trained to density functional theory (DFT) data. A central a…
Data-efficient machine-learning of complex Fe-Mo intermetallics using domain knowledge of chemistry and crystallography
Mariano Forti, Alesya Malakhova, Yury Lysogorskiy +5
Atomistic simulations of multi-component systems require accurate descriptions of interatomic interactions to resolve details in the energy of competing phases. A particularly chal…
Designing explicit functionals for the charge density in terms of a potential
Muhammed Hüseyin GüneÅ, Muhammed H. Güneş, Muhammed H. GüneÅ +4
One of the most powerful strategies to address properties of real many-body systems is to incorporate data obtained for models, for example, to use data of the homogeneous electron…
Epitaxial Films as Model Platform for Understanding Compositionally Complex Electrocatalysts
Satyakam Kar, Alejandro E. Perez-Mendoza, Huixin Xiu +8
Compositionally complex solid solutions provide a unique route for engineering high-performance electrocatalysts, where the polyelemental surface composition can be seamlessly tune…