TY - JOUR
T1 - Short-range order in face-centered cubic VCoNi alloys
AU - Kostiuchenko, Tatiana
AU - Ruban, Andrei V.
AU - Neugebauer, Jörg
AU - Shapeev, Alexander
AU - Körmann, Fritz
PY - 2020
Y1 - 2020
N2 - Concentrated solid solutions including the class of high entropy alloys (HEAs) have attracted enormous attention recently. Among these alloys a recently developed face-centered cubic (fcc) equiatomic VCoNi alloy revealed extraordinary high yield strength, exceeding previous high-strength fcc CrCoNi and FeCoNiCrMn alloys. Significant lattice distortions had been reported in the VCoNi solid solution. There is, however, a lack of knowledge about potential short-range order (SRO) and its implications for most of these alloys. We performed first-principles calculations and Monte Carlo simulations to compute the degree of SRO for fcc VCoNi, namely, by utilizing the coherent-potential approximation in combination with the generalized perturbation method as well as the supercell method in combination with recently developed machine-learned potentials. We analyze the chemical SRO parameters as well as the impact on other properties such as relaxation energies and lattice distortions.
AB - Concentrated solid solutions including the class of high entropy alloys (HEAs) have attracted enormous attention recently. Among these alloys a recently developed face-centered cubic (fcc) equiatomic VCoNi alloy revealed extraordinary high yield strength, exceeding previous high-strength fcc CrCoNi and FeCoNiCrMn alloys. Significant lattice distortions had been reported in the VCoNi solid solution. There is, however, a lack of knowledge about potential short-range order (SRO) and its implications for most of these alloys. We performed first-principles calculations and Monte Carlo simulations to compute the degree of SRO for fcc VCoNi, namely, by utilizing the coherent-potential approximation in combination with the generalized perturbation method as well as the supercell method in combination with recently developed machine-learned potentials. We analyze the chemical SRO parameters as well as the impact on other properties such as relaxation energies and lattice distortions.
UR - http://www.scopus.com/inward/record.url?scp=85096130440&partnerID=8YFLogxK
U2 - 10.1103/PhysRevMaterials.4.113802
DO - 10.1103/PhysRevMaterials.4.113802
M3 - Article
AN - SCOPUS:85096130440
SN - 2475-9953
VL - 4
JO - Physical Review Materials
JF - Physical Review Materials
IS - 11
M1 - 113802
ER -