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A ductility criterion for bcc high entropy alloys
A current goal driving alloy development is the identification of alloy compositions for high temperature applications but with the additional requirement of sufficient... -
Pure Magnesium DFT calculations for interatomic potential fitting
This dataset provides DFT (density functional theory as implemented in VASP, Vienna Ab Initio Simulation Package) calculations for pure Magnesium. It was designed by Binglun... -
Pure Magnesium DFT calculations for interatomic potential fitting
This dataset provides DFT (density functional theory as implemented in VASP, Vienna Ab Initio Simulation Package) calculations for pure Magnesium. It was designed by Binglun... -
Special quasi-random structures for the 6-component high entropy alloys
We propose a general method to calculate the average misfit volumes of atoms in any random alloy via DFT calculations. The method is validated with an example of a 6-component... -
Yield strength and misfit volumes of NiCoCr and implications for short-range-...
The face-centered cubic medium-entropy alloy NiCoCr has received considerable attention for its good mechanical properties, uncertain stacking fault energy, etc, some of which... -
Stress-dependence of generalized stacking fault energies: a DFT study
Generalized stacking fault energy (GSFE) is a crucial material property for describing nanoscale plasticity in crystalline materials, such as dislocation dissociation,... -
A low-temperature prismatic slip instability in Mg understood using machine l...
Prismatic slip in magnesium at temperatures T ≲ 150 K occurs at ∼ 100 MPa independent of temperature, and jerky flow due to large prismatic dislocation glide distances is... -
Origin of high strength in the CoCrFeNiPd high-entropy alloy
Recent experiments show that the CoCrFeNiPd high-entropy alloy (HEA) is significantly stronger than CoCrFeNi and with nanoscale composition fluctuations beyond those expected... -
Solute misfit and solute interaction effects on strengthening: A case study i...
AuNi is a classic long-studied fcc alloy combining a very "large" atom (Au) and a very "small" atom (Ni), and the large atomic size misfits suggest very high strengthening.... -
Vanadium is an optimal element for strengthening in both fcc and bcc high-ent...
The element Vanadium (V) appears unique among alloying elements for providing high strengthening in both the fcc Co-Cr-Fe-Mn-Ni-V and bcc Cr-Mo-Nb-Ta-V-W-Hf-Ti-Zr high-entropy...
