Dense zirconium coatings on copper substrates were obtained in an alumina crucible and a stainless steel crucible from FLiNaK-K_(2)ZrF_(6)molten salt at 1023 K.Due to the potential difierences between copper and zirco...Dense zirconium coatings on copper substrates were obtained in an alumina crucible and a stainless steel crucible from FLiNaK-K_(2)ZrF_(6)molten salt at 1023 K.Due to the potential difierences between copper and zirconium,zirconium can difiuse into the copper substrate to form zirconium alloys on the surface of copper substrates in the course of deposition.The coating deposited in a stainless steel crucible has a gray surface.The components of the coating are mainly CuZr2alloy and Cu_(10)Zr_(7)alloy,and,the outermost layer of the coating is a layer of amorphous pure zirconium.The coating deposited in an alumina crucible has a silvery white metallic luster.The components of the coating are mainly Cu-Zr-Al intermetallic compounds,AlCu_(2)Zr,ZrAl,AlCu and CuZr.Furthermore,two types of zirconium coatings can greatly increase the hardness of the substrate.展开更多
Zr-based amorphous alloys have attracted extensive attention because of their large glassy formation ability, wide supercooled liquid region, high elasticity, and unique mechanical strength induced by their icosahedra...Zr-based amorphous alloys have attracted extensive attention because of their large glassy formation ability, wide supercooled liquid region, high elasticity, and unique mechanical strength induced by their icosahedral local structures.To determine the microstructures of Zr–Cu clusters, the stable and metastable geometry of Zr_(n)Cu(n=2–12) clusters are screened out via the CALYPSO method using machine-learning potentials, and then the electronic structures are investigated using density functional theory. The results show that the Zr_(n)Cu(n ≥ 3) clusters possess three-dimensional geometries, Zr_(n)Cu(n≥9) possess cage-like geometries, and the Zr_(12)Cu cluster has icosahedral geometry. The binding energy per atom gradually gets enlarged with the increase in the size of the clusters, and Zr_(n)Cu(n=5,7,9,12) have relatively better stability than their neighbors. The magnetic moment of most Zr_(n)Cu clusters is just 1μB, and the main components of the highest occupied molecular orbitals(HOMOs) in the Zr_(12)Cu cluster come from the Zr-d state. There are hardly any localized two-center bonds, and there are about 20 σ-type delocalized three-center bonds.展开更多
基金Funded by National MCF Energy R&D Program(No.2019YFE03130002)。
文摘Dense zirconium coatings on copper substrates were obtained in an alumina crucible and a stainless steel crucible from FLiNaK-K_(2)ZrF_(6)molten salt at 1023 K.Due to the potential difierences between copper and zirconium,zirconium can difiuse into the copper substrate to form zirconium alloys on the surface of copper substrates in the course of deposition.The coating deposited in a stainless steel crucible has a gray surface.The components of the coating are mainly CuZr2alloy and Cu_(10)Zr_(7)alloy,and,the outermost layer of the coating is a layer of amorphous pure zirconium.The coating deposited in an alumina crucible has a silvery white metallic luster.The components of the coating are mainly Cu-Zr-Al intermetallic compounds,AlCu_(2)Zr,ZrAl,AlCu and CuZr.Furthermore,two types of zirconium coatings can greatly increase the hardness of the substrate.
基金Project supported by the National Natural Science Foundation of China (Grant Nos.11864040,11964037,and 11664038)。
文摘Zr-based amorphous alloys have attracted extensive attention because of their large glassy formation ability, wide supercooled liquid region, high elasticity, and unique mechanical strength induced by their icosahedral local structures.To determine the microstructures of Zr–Cu clusters, the stable and metastable geometry of Zr_(n)Cu(n=2–12) clusters are screened out via the CALYPSO method using machine-learning potentials, and then the electronic structures are investigated using density functional theory. The results show that the Zr_(n)Cu(n ≥ 3) clusters possess three-dimensional geometries, Zr_(n)Cu(n≥9) possess cage-like geometries, and the Zr_(12)Cu cluster has icosahedral geometry. The binding energy per atom gradually gets enlarged with the increase in the size of the clusters, and Zr_(n)Cu(n=5,7,9,12) have relatively better stability than their neighbors. The magnetic moment of most Zr_(n)Cu clusters is just 1μB, and the main components of the highest occupied molecular orbitals(HOMOs) in the Zr_(12)Cu cluster come from the Zr-d state. There are hardly any localized two-center bonds, and there are about 20 σ-type delocalized three-center bonds.
