Open AccessEffect of Al-V-B grain refiner on refining aluminium alloys: estimation from ab initio calculations
Author(s) -
Shuguo Ma,
Nanfu Zong,
Hongbiao Dong,
Tao Jing
Publication year - 2020
Publication title -
iop conference series. materials science and engineering
Language(s) - English
Resource type - Journals
eISSN - 1757-899X
pISSN - 1757-8981
DOI - 10.1088/1757-899x/861/1/012047
Subject(s) - aluminium , refining (metallurgy) , materials science , ab initio , adhesion , lattice (music) , ab initio quantum chemistry methods , surface energy , lattice energy , metallurgy , thermodynamics , crystallography , composite material , crystal structure , chemistry , molecule , organic chemistry , physics , acoustics
Ab initio calculations based on density functional theory were conducted to estimate the effect of Al-V-B grain refiner on refining aluminium alloys. Al-Ti-B, an industrial grain refiner, was investigated simultaneously to act as a reference. Six interfaces formed by (111) Al with (112) Al3V(Ti), V(Ti)-terminated (0001) V(Ti)B2 and B-terminated (0001) V(Ti)B2 were studied in detail. Interfacial lattice mismatch, work of adhesion and stain-free interfacial energy were calculated for each of these interfaces, respectively. Analysis of interfacial energy demonstrated that Al3V overlayers are less likely to form on the surface of (0001) VB2 surface compared with the Ti-related system. By combination of interfacial lattice mismatch and work of adhesion, it was concluded that VB2 is much more potent in refining aluminium alloys than TiB2, while Al3V is much weaker in nucleant potency compared with Al3Ti.