Electronic and structural properties of transition-metal carbide and nitride surfaces

Johansson, L. I.

doi:10.1016/0167-5729(94)00005-0

Cited by 266 publications

(130 citation statements)

References 107 publications

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“…With regard to TiC {111}, it is known that it is opposite and can, therefore, be either Ti-or C-terminated. It is confirmed that the C-terminated {111} is not stable as the surface in the final crystal according to the previous work [15], but it is considered that, during the growth of TiC, boron can also be possible to be adsorbed by it. Therefore, both Ti-terminated and C-terminated {111} were considered in the calculations of boron adsorption on TiC{111}.…”

Section: Methodssupporting

confidence: 74%

Adsorption of boron and its relationship with morphologies of TiC

et al. 2014

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First-principle calculations were performed to study the adsorption of boron and its relationship with the morphologies of TiC. It is found that although the adsorption of boron on all the low-index TiC crystal planes is thermally favorable, it will be adsorbed more easily by C-terminated {111} and {011} planes, while less possible to be adsorbed by {001}. The study of the formation of B-B clusters indicates that the distribution of boron adatoms on C-terminated (111) and {011} planes will be more uniform, and the diffusion of the adatom further confirms the above results. According to the geometry relationship and growth rate of different crystal planes, it is deduced that the adsorption of boron on TiC will seriously impede the growth of {111} and {011} planes, which can make TiC grow into hexagonal platelets.

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Section: Methodssupporting

confidence: 74%

Adsorption of boron and its relationship with morphologies of TiC

et al. 2014

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“…They are good catalysts for various reactions typically catalyzed by noble metals of high cost and limited supply. The catalytic properties of TMNs have been reviewed together with those of carbides due to their resemblance in many reactions [51][52][53][54][55] and references that cover more general physicochemical properties of the materials are also available [56,[58][59][60]62,103,104]. Table 3.…”

Section: Transition Metal Nitrides (Tmns)mentioning

confidence: 99%

“…TMCs have been found to be good catalysts for a wide variety of reactions typically catalyzed by noble metals of high cost and limited supply [50]. The catalytic properties of TMCs have been reviewed [51][52][53][54][55] and references are available that cover more general properties of the materials [56][57][58][59][60][61][62].…”

Section: Transition Metal Carbides (Tmcs)mentioning

confidence: 99%

Transition Metal Carbides and Nitrides as Electrode Materials for Low Temperature Fuel Cells

2009

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Transition metal carbides (TMCs) and transition metal nitrides (TMNs) have attracted attention as promising electrocatalysts that could replace noble metals of high price and limited supply. Relative to parent metals, TMC and TMN behave like noble metals for electrochemical reactions such as oxidation of hydrogen, CO and alcohols, and reduction of oxygen. When TMC and TMN are combined with other metals, the electrocatalytic synergy is often observed in electrochemical reactions. Thus, combinations with a minute amount of Pt or even non-Pt metals give performance comparable to heavily loaded Pt-based electrocatalysts for low temperature fuel cells. It appears that TMC based electrocatalysts are more active as anode catalysts for oxidation of fuels, whereas TMN based catalysts are more active for cathode catalysts for oxygen reduction and more stable.

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“…Carbides and nitrides fall into a NaCl structure if the ratio of nitrogen or carbon to metal is less than 0.59. [34,67,68,69,70,42,71,72,73,74]. This result does help characterize, in a subjective manner, the bonding characteristics between the metal cation and the non-metal anion.…”

Section: Cubic Nitride Crystal Structurementioning

confidence: 98%

Radiation Damage and Fission Product Release in Zirconium Nitride

Egeland

2005

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Zirconium nitride is a material of interest to the AFCI program due to some of its particular properties, such as its high melting point, strength and thermal conductivity. It is to be used as an inert matrix or diluent with a nuclear fuel based on transuranics. As such, it must sustain not only high temperatures, but also continuous irradiation from fission and decay products. This study addresses the issues of irradiation damage and fission product retention in zirconium nitride through an assessment of defects that are produced, how they react, and how predictions can be made as to the overall lifespan of the complete nuclear fuel package.Ion irradiation experiments are a standard method for producing radiation damage to a surface for observation. Cryogenic irradiations are performed to produce the maximum accumulation of defects, while elevated temperature irradiations may be used to allow defects to migrate and react to form clusters and loops. Cross-sectional transmission electron microscopy and grazing-incidence x-ray diffractometry were used in evaluating the effects that irradiation has on the crystal structure and microstructure of the material. Other techniques were employed to evaluate physical effects, such as nanoindentation and helium release measurements.Results of the irradiations showed that, at cryogenic temperatures, ZrN withstood over 200 displacements per atom without amorphization. No significant change to the lattice or microstructure was observed. At elevated temperatures, the large amount of damage showed mobility, but did not anneal significantly. Defect clustering was possibly observed, yet the size was too small to evaluate, and bubble formation was not observed.Defects, specifically nitrogen vacancies, affect the mechanical behavior of ZrN dramatically. Current and previous work on dislocations shows a distinct change in slip plane, which is evidence of the bonding characteristics. The stacking-fault energy changes dramatically with lowered nitrogen stoichiometry, resulting in widely spaced partial dislocations in ZrN with high nitrogen vacancy concentration.The wide range of nitrogen stoichiometry in the phase field shows that ZrN may accept nitrogen defects readily. Explanations for this are suggested based upon the bonding structure of these cubic nitrides. This structure allows for a solid framework to remain on one sublattice, while at the same time allowing defects on the other sublattice. This allowance for defects allows significant damage from irradiation yet also decreases the drive for cluster growth. This is evidence that the structure will be acceptable for long-term use as a nuclear reactor fuel.

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Electronic and structural properties of transition-metal carbide and nitride surfaces

Cited by 266 publications

References 107 publications

Adsorption of boron and its relationship with morphologies of TiC

Adsorption of boron and its relationship with morphologies of TiC

Transition Metal Carbides and Nitrides as Electrode Materials for Low Temperature Fuel Cells

Radiation Damage and Fission Product Release in Zirconium Nitride

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