[HTML][HTML] Ab initio phase stabilities and mechanical properties of multicomponent alloys: A comprehensive review for high entropy alloys and compositionally complex …

Y Ikeda, B Grabowski, F Körmann - Materials Characterization, 2019 - Elsevier
Multicomponent alloys with multiple principal elements including high entropy alloys (HEAs)
and compositionally complex alloys (CCAs) are attracting rapidly growing attention. The …

Review on thermal transport and lattice dynamics of high-entropy alloys containing Ni

B Kang, S Lee, W Lee, KN Yoon, ES Park… - Current Opinion in Solid …, 2024 - Elsevier
High-entropy alloys (HEAs) including Ni and other 3d transition metals present a unique
class of materials characterized by single phase solid solutions in face-centered cubic …

Phonon broadening in high entropy alloys

F Körmann, Y Ikeda, B Grabowski… - npj Computational …, 2017 - nature.com
Refractory high entropy alloys feature outstanding properties making them a promising
materials class for next-generation high-temperature applications. At high temperatures …

Elemental excitations in MoI3 one-dimensional van der Waals nanowires

F Kargar, Z Barani, NR Sesing, TT Mai… - Applied Physics …, 2022 - pubs.aip.org
We report the polarization-dependent Raman spectra of exfoliated MoI 3, a van der Waals
material with a “true one-dimensional” crystal structure that can be exfoliated to individual …

Ab initio vibrational free energies including anharmonicity for multicomponent alloys

B Grabowski, Y Ikeda, P Srinivasan… - npj computational …, 2019 - nature.com
The unique and unanticipated properties of multiple principal component alloys have
reinvigorated the field of alloy design and drawn strong interest across scientific disciplines …

Impact of interstitial C on phase stability and stacking-fault energy of the CrMnFeCoNi high-entropy alloy

Y Ikeda, I Tanaka, J Neugebauer, F Körmann - Physical Review Materials, 2019 - APS
Interstitial alloying in CrMnFeCoNi-based high-entropy alloys is known to modify their
mechanical properties. Specifically, strength can be increased due to interstitial solid …

Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni

X Zhang, B Grabowski, F Körmann, AV Ruban, Y Gong… - Physical Review B, 2018 - APS
The temperature-dependent intrinsic stacking fault Gibbs energy is computed based on
highly converged density-functional-theory (DFT) calculations for the three prototype face …

Elastic properties of AlxCrMnFeCoNi (0≤ x≤ 5) high-entropy alloys from ab initio theory

H Zhang, X Sun, S Lu, Z Dong, X Ding, Y Wang, L Vitos - Acta Materialia, 2018 - Elsevier
Using ab initio calculations, we investigate the elastic properties of paramagnetic Al x
CrMnFeCoNi (0≤ x≤ 5) high-entropy alloys (HEAs) in both body-centered cubic (bcc) and …

Anomalous Phonon Lifetime Shortening in Paramagnetic CrN Caused by Spin-Lattice Coupling: A Combined Spin and Ab Initio Molecular Dynamics Study

I Stockem, A Bergman, A Glensk, T Hickel… - Physical Review Letters, 2018 - APS
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 …

Invar effects in FeNiCo medium entropy alloys: From an Invar treasure map to alloy design

Z Rao, D Ponge, F Koermann, Y Ikeda, O Schneeweiss… - Intermetallics, 2019 - Elsevier
To facilitate the understanding of Invar effects and design of FeNiCo-base Invar alloys
characterized by low thermal expansion coefficient (TEC), we investigated the magnetic and …