[논문]Bonding at metal-ceramic interfaces; AB Initio density-functional calculations for Ti and Ag on MgO

Schonberger, U.; Andersen, O.K.; Methfessel, M.

doi:10.1016/0956-7151(92)90257-F

Bonding at metal-ceramic interfaces; AB Initio density-functional calculations for Ti and Ag on MgO

Acta metallurgica et materialia, v.40 suppl., 1992년, pp.S1 - S10

Schonberger, U. , Andersen, O.K. , Methfessel, M.

Abstract ▼ AI-Helper

We have performed ab initio local density-functional calculations of the equilibrium geometries, force constants, interface energies and works of adhesion for lattice-matched interfaces between rocksalt-structured MgO and a f.c.c. transition or noble metal (M = Ti or Ag). The interfaces had (001)M @?(001)MgO and [100]M @? [100]MgO. We used the full-potential LMTO method. Both Ti and Ag are found to bind on top of oxygen. The interface force constants are 3-4 times larger for Ti|MgO than for Ag|MgO. These, as well as the M-O distances (2.18 Å for Ti@?O and 2.5 Å for Ag@?O), indicate that the Ti@?O bonding is predominantly covalent with the Ti oxidation state less than +1, and that the Ag-bonding is predominantly ionic, as in Ag2O, with the Ag oxidation state close to +1. The calculated interface energies are both 0.8 eV/M|MgO and the interface adhesions are, rspectively, 1.2 eV/Ti|MgO and 0.9 eV/Ag|MgO. The calculated (strained) surface energies are, respectively, 1.1 eV/Ti|, 0.7 eV/Ag| and 1.0 eV/MgO|.

Abstract

Wir haben ab-initio-Rechnungen des lokalen Dichte-Funktionals der Gleichgewichtsgeometrien, Kraftkonstanten, Grenzflachenenergien und Adhasionsenergien gitterangepaβter Grenzflachen zwischen MgO (Kochsalztruktur) und einem kfs. ubergang zu Edelmetallen (M = Ti oder Ag) durchgefuhrt. Die Grenzflachen sind gekennzeichnet durch (001)M @? (001)MgO und [100]M@?[100]MgO. Wir benutzen die LMTO-Vollpotentialmethode. Es ergibt sich, daβ sich sowohl Ti als auch ag an den Sauerstoff binden. Die Kraftkonstanten an der Grenzflache sind drei- bis viermal groβer fur Ti|MgO als fur Ag|MgO. Diese Konstanten und auch die M-O-Abstrande (2,18 Å bei Ti@?O und 2,5 Å bei Ag@?O) weisen darauf hin, daβ Die Ti@?O-Bindung uberwiegend kovalent ist; der Ti-oxidationszustand ist kleiner als +1. Die Ag@?O-Bindung ist uberweigend ionisch wie in Ag2O, der Ag-Oxidationszustand ist nahe bei +1. Die berechneten Grenzflachenenergien sind bei beiden Systemen 0,8 eV/M|MgO, die Grenzflachenadhasionen sind 1,2 eV/Ti|MgO und 0,8 eV/Ag|MgO. Die berechneten Energien der (verzerrten) Oberflachen sind 1,1 eV/Ti|, 0,7 eV/Ag@? und 1,0 eV/MgO|.

Abstract

On relise ab initio des calculs de fonction de densite locale pour les geometries d'equilibre, les constantes de force, les energies interfaciales et le travail d'adhesion, pour des interfaces a accord de reseau entre du MgO de structure sel gemme et un metal de transition ou noble cfc (M = Ti ou Ag). Les interfaces ont (001)M @? (001)MgO et [100]M @? [100]MgO. On utilise la methode LMTO du potentiel total. On trouve que Ti et Ag sont lies au sommet de l'oxygene. Les constantes de force interfaciales sont 3-4 fois plus grandes pour Ti|MgO que pour Ag|MgO. Celles-ci, comme les disrances M-O (2,18 Å pour TiO et 2,5 Å pour AgO), indiquent que la liaison Ti@?O est surtout covalente avec un etat d'oxydation du Ti inferieur a +1, et que la liaison Ag est surtout ionique, comme dans Ag2O, avec un etat d'oxydation de Ag voisin de +1. Les energies interfaciales calculees sont toutes deux de 0,8 eV pour Ag|MgO et les adhesions interfaciales sont respectivement de 1,2 eV pour Ti|MgO. Les energies de surface (deformee) calculees sont respectivement de 1,1 eV pour, Ti, de 0,7 eV pour Ag et 1,0 eV pour MgO.

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Bonding at metal-ceramic interfaces; AB Initio density-functional calculations for Ti and Ag on MgO

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