[HTML][HTML] Unraveling dislocation-based strengthening in refractory multi-principal element alloys

T Wang, J Li, M Wang, C Li, Y Su, S Xu… - npj Computational …, 2024 - nature.com
Refractory multi-principal element alloys (RMPEAs) draw great interest with their superior
mechanical properties and extremely high melting points, yet the strengthening mechanism …

Chemical-motif characterization of short-range order with E (3)-equivariant graph neural networks

K Sheriff, Y Cao, R Freitas - arXiv preprint arXiv:2405.08628, 2024 - arxiv.org
Crystalline materials have atomic-scale fluctuations in their chemical composition that
modulate various mesoscale properties. Establishing chemistry-microstructure relationships …

[HTML][HTML] Medical high-entropy alloy: Outstanding mechanical properties and superb biological compatibility

C Liu, C Yang, J Liu, Y Tang, Z Lin, L Li… - … in Bioengineering and …, 2022 - frontiersin.org
Medical metal implants are required to have excellent mechanical properties and high
biocompatibility to handle the complex human environment, which is a challenge that has …

Local lattice distortions, phase stability, and mechanical properties of NbMoTaWHfx alloys: A combined theoretical and experimental study

J Mo, X Liang, B Shen, Y Wan, H Mao, Z Zhang… - Computational Materials …, 2023 - Elsevier
Refractory high-entropy alloys (RHEAs) are of growing interest due to their potentially
superior mechanical performances at elevated temperatures. Inherent lattice distortions are …

Local order in AgAuCuPdPt high-entropy alloy surfaces

HH Kristoffersen, J Rossmeisl - The Journal of Physical Chemistry …, 2022 - ACS Publications
Synthesis of high-entropy alloys often involves heating precursors to above 1000° C such
that entropy stabilization takes effect. The resulting alloys are characterized by random …

Characterization of nucleation behavior in temperature-induced BCC-to-HCP phase transformation for high entropy alloy

X Huang, L Liu, W Liao, J Huang, H Sun… - Acta Metallurgica Sinica …, 2021 - Springer
Phase transformation is one of the essential topics in the studies on high entropy alloys
(HEAs). However, characterization of the nucleation behavior in the phase transformation for …

First-principles approaches and models for crystal defect energetics in metallic alloys

YJ Hu - Computational Materials Science, 2023 - Elsevier
Many physical and mechanical properties of metallic alloys are sensitive to the formation
and migration of crystal defects such as vacancies, dislocations, stacking faults, and grain …

Training sets based on uncertainty estimates in the cluster-expansion method

D Kleiven, J Akola, AA Peterson, T Vegge… - Journal of Physics …, 2021 - iopscience.iop.org
Cluster expansion (CE) has gained an increasing level of popularity in recent years, and its
applications go far beyond its original root in binary alloys, reaching even complex …

[HTML][HTML] Competition between phase ordering and phase segregation in the TixNbMoTaW and TixVNbMoTaW refractory high-entropy alloys

CD Woodgate, JB Staunton - Journal of Applied Physics, 2024 - pubs.aip.org
Refractory high-entropy alloys are under consideration for applications where materials are
subjected to high temperatures and levels of radiation, such as in the fusion power sector …

Investigating the hydroxyl reorientation in hydroxyapatite using machine learning potentials

J Wang, X Wang, H Zhu, D Xu - The Journal of Physical Chemistry …, 2023 - ACS Publications
The chain or network of hydroxyl groups (OH–) is crucial in determining the structure and
function of materials, especially in hydroxyapatite (HAP), a mineral essential for human …