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Investigation on grain refinement mechanism of Ni-based coating with LaAlO3 by first-principles

Zhao, X, Zhang, JF, Liu, S, Zhao, C, Wang, C, Ren, X and Yang, Q (2016) Investigation on grain refinement mechanism of Ni-based coating with LaAlO3 by first-principles. Materials and Design, 110. pp. 644-652. ISSN 0264-1275

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In this work, the adhesion energy, interfacial energy, interface bonding and interface magnetism of LaAlO3/Ni interface were calculated by the first-principles method. Meanwhile, the effectiveness of LaAlO3 as the heterogeneous nucleus of Ni grains was also analyzed. The results show that the Wad of the AlO2-O-OT interface is the largest, which is 3.58 J/m2. Those of the LaO-OT interface and AlO2-Al-OT interface are followed. While that of the LaO-MT interface is the smallest. Interface magnetism analysis shows that the AlO2-terminated interface enhances the polarization of Ni atom, and the LaO-OT interface has a little influence on the polarization of Ni atom, while the LaO-MT interface reduces the polarization of Ni atom. The LaO-terminated interface is more stable than the AlO2-terminated interface when ΔμAl is low. While the AlO2-terminated interface becomes more stable when ΔμAl is high. When ΔμAl is less than − 14.15 eV and − 11.74 eV, the interfacial energy of the LaO-MT interface and LaO-OT interface is smaller than the liquid/solid interfacial energy of Ni (σNi(l)/Ni(s)). When ΔμAl is more than − 9.09 eV and − 6.63 eV, the interfacial energy of the AlO2-O-OT and AlO2-Al-OT interfaces is smaller than σNi(l)/Ni(s). Therefore, LaAlO3 can be the heterogeneous nucleus of Ni and refine Ni grains.

Item Type: Article
Uncontrolled Keywords: 0912 Materials Engineering, 0913 Mechanical Engineering
Subjects: T Technology > TA Engineering (General). Civil engineering (General)
Divisions: Electronics & Electrical Engineering (merged with Engineering 10 Aug 20)
Publisher: Elsevier
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Date Deposited: 05 May 2017 10:30
Last Modified: 20 Apr 2022 09:57
DOI or ID number: 10.1016/j.matdes.2016.08.040
URI: https://researchonline.ljmu.ac.uk/id/eprint/6364
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