Abstract
The remarkable mechanical properties of high-entropy alloys can be further improved by interstitial alloying. In this work we employ density functional theory calculations to study the solution ene ...
Highlights
In recent years high-entropy alloys (HEAs) have gathered vast interest due to their mechanical properties
HEAs consisting of refractory elements have possible applications as high performance materials at elevated temperatures
Using density functional theory (DFT) calculations, we have investigated the effect of local lattice distortions and the effect of local chemical environments on the energy of solution of C interstitial atoms in tetrahedral and octahedral position in bcc HfNbTiVZr
Summary
In recent years high-entropy alloys (HEAs) have gathered vast interest due to their mechanical properties. HEAs consisting of refractory elements have possible applications as high performance materials at elevated temperatures. Near equimolar WTaMoNb and WTaMoNbV have displayed better mechanical properties at elevated temperatures than conventional Ni based superalloys [1]. HEAs have been investigated as highly tailorable hydrogen storage materials [2,3]. HfNbTiVZr is believed to be a single-phase HEA with a body centered cubic (bcc) structure thermodynamically stable above 800 °C. At lower temperatures the thermodynamically stable phase is a mixture of bcc and hexagonal closed packed (hcp) alloys and a Laves phase [8]. Metastable solid solution samples have been obtained at room temperature [9,10]
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