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• W2087670435 endingPage "114" @default.
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• W2087670435 abstract "In this work, the interface atomic structure, bonding character, adhesion work and interfacial energy of LaAlO3 (1 0 0)/TiC (1 0 0) interface were studied and the effectiveness of the LaAlO3 as the heterogeneous nucleus of TiC was analyzed using a first-principles density functional plane-wave ultrasoft pseudopotential method. The results indicate that, the surface energy of TiC (1 0 0) surface stabilizes gradually with increase of the slab thickness, and it converges to 2.18 J/m2 ultimately. LaAlO3 (1 0 0) surface contains two terminated structures, which are LaO-terminated one and AlO2-terminated one. When La chemical potential (ΔμLa) is small, surface stability of AlO2-terminated structure is larger than that of LaO-terminated one. With the increase of ΔμLa, surface stability of AlO2-terminated structure decreases while that of LaO-terminated one increases gradually. For the two LaAlO3 (1 0 0)/TiC (1 0 0) interfaces, the adhesion work of LaO-terminated structure is larger than that of AlO2-terminated one while the interface distance of LaO-terminated structure is smaller than that of AlO2-terminated one, which indicates that the LaO-terminated structure is more stable than the AlO2-terminated one. When ΔμLa is in the range of −14.59 eV to −14.21 eV (−4.11 eV to −3.74 eV), the interfacial energy of LaAlO3 (1 0 0)/TiC (1 0 0) interface with AlO2-terminated structure (LaO-terminated structure) is in the range of 0–0.204 J/m2, which meets the requirements of LaAlO3 (1 0 0)/TiC (1 0 0) interface as the heterogeneous nucleation one." @default.
• W2087670435 created "2016-06-24" @default.
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• W2087670435 date "2015-04-01" @default.
• W2087670435 modified "2023-10-05" @default.
• W2087670435 title "First-principles calculation on LaAlO3 as the heterogeneous nucleus of TiC" @default.
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• W2087670435 doi "https://doi.org/10.1016/j.commatsci.2015.01.024" @default.
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