Atomic chemical composition and reactivity of the TiC(111) surface

Zaima, Shigeaki; Shibata, Yukio; Adachi, Hiroshi; Oshima, C.; Otani, Shigeki; Aono, Masakazu; Ishizawa, Y.

doi:10.1016/0039-6028(85)90680-6

Cited by 122 publications

(56 citation statements)

References 13 publications

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“…Typically the TiC͑111͒ surface occurs when a TiC film is grown. In such growth experiments a free TiC͑001͒ surface in vacuum is always Ti-terminated, 54 as discussed in Ref. 55.…”

Section: B Dependence On Relative Orientationmentioning

confidence: 99%

Wetting of TiC and TiN by metals

2004

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A number of important issues raised by brazing technologies and recent wetting experiments with liquid metals on TiC and TiN are analyzed at the microscopic level, using first-principles density-functional computational experiments. The large variations of the wetting angles for Cu and Ag on TiC and TiN from experiment to experiment are connected of the relative contributions of different local atomic coordinations at the interface. The key factors in the structure dependence of Ag/Ti͑C,N͒ interface energetics are identified, such as the varying number of the metal-C͑N͒ bonds and the strength of metal-Ti bonding. Interface adhesion is shown to be improved by C͑N͒ vacancies, in agreement with observed better wettability of hypostoichiometric carbides. Based on Al/Ti͑C,N͒͑001͒ and Ti/Ti͑C,N͒͑001͒ simulations, the effects of Ti and Al interface segregation in the metal melt are estimated. The metal-C͑N͒ bonding across the Cu,Ag,Au/Ti͑C,N͒͑001͒ interfaces is similar to the metal-enhanced covalent bonding previously reported for Co/Ti͑C,N͒͑001͒ and Co/WC͑001͒. The systematics of the calculated work of separation correlates well with the noticeable variations of the charge-density values at the interface metal-C͑N͒ bonds.

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“…Typically the TiC͑111͒ surface occurs when a TiC film is grown. In such growth experiments a free TiC͑001͒ surface in vacuum is always Ti-terminated, 54 as discussed in Ref. 55.…”

Section: B Dependence On Relative Orientationmentioning

confidence: 99%

Wetting of TiC and TiN by metals

2004

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“…1,2 Furthermore, the TiC surfaces exhibit remarkable face-dependent chemical properties. 3 These characteristics are responsible for the electronic structures of the surfaces.…”

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confidence: 99%

Rumpled relaxation of TiC(001) and TaC(001) determined by high-resolution medium-energy ion scattering spectroscopy

et al. 2000

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The rumpled relaxations of TiC͑001͒ and TaC͑001͒ with strong covalent bonds were determined precisely by medium energy ion scattering using a toroidal electrostatic analyzer with an excellent energy resolution of ⌬E/Eϭ9ϫ10 Ϫ4 . It allows a monolayer depth resolution and thus a simple triangulation method using the ion shadowing effect achieved the accuracy of 0.01 Å in depth for the displacement of atoms near a surface region. The surface relaxation ͑ϩ: outwards͒ and rumpling ͓ϩ: displacement of C toward vacuum side larger than that of Ti͑Ta͔͒ were estimated to be ϩ0.1Ϯ0.3% and ϩ3.5Ϯ0.5% for TiC͑001͒ and ϩ1.4Ϯ0.3% and ϩ4.9Ϯ0.5% for TaC͑001͒. The present result is consistent with the recently reported calculation using the full-potential linear muffin-tin orbital method but inconsistent with the predictions using the tight-binding model and the full-potential linearized augmented plane-wave method.

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“…This could justify the tendency of the grains to split along this defined crystallographic plane and produce the cleavage. It is interesting to note that the (1 1 1) plane was already distinguished from the other planes in previous works dealing with the oxidation resistance of TiC and also isomorphous TiN [31,78,79]. The relatively low reactivity of the (1 1 1) surface was underlined.…”

Section: High Temperature Irradiation and Post-irradiation Annealingmentioning

confidence: 91%