TY - JOUR
T1 - B2 ordering in body-centered-cubic AlNbTiV refractory high-entropy alloys
AU - Körmann, Fritz
AU - Kostiuchenko, Tatiana
AU - Shapeev, Alexander
AU - Neugebauer, Jörg
PY - 2021
Y1 - 2021
N2 - The phase stability of a bcc AlNbTiV high-entropy alloy at elevated temperatures is studied using a combination of machine-learning interatomic potentials, first-principles calculations, and Monte Carlo simulations. The simulations reveal a B2 ordering below about 1700 K, mainly caused by a strong site preference of Al and Ti. A much weaker site preference for V and Nb is observed, strongly affecting the alloys total configurational entropy. The underlying mechanisms of the B2 phase stability as opposed to the random solid solution are discussed in terms of a high persisting configurational entropy of the B2 phase due to strong sublattice site disorder.
AB - The phase stability of a bcc AlNbTiV high-entropy alloy at elevated temperatures is studied using a combination of machine-learning interatomic potentials, first-principles calculations, and Monte Carlo simulations. The simulations reveal a B2 ordering below about 1700 K, mainly caused by a strong site preference of Al and Ti. A much weaker site preference for V and Nb is observed, strongly affecting the alloys total configurational entropy. The underlying mechanisms of the B2 phase stability as opposed to the random solid solution are discussed in terms of a high persisting configurational entropy of the B2 phase due to strong sublattice site disorder.
UR - http://www.scopus.com/inward/record.url?scp=85107527027&partnerID=8YFLogxK
U2 - 10.1103/PhysRevMaterials.5.053803
DO - 10.1103/PhysRevMaterials.5.053803
M3 - Article
AN - SCOPUS:85107527027
SN - 2475-9953
VL - 5
JO - Physical Review Materials
JF - Physical Review Materials
IS - 5
M1 - 053803
ER -