Why TiC(111) is observed to be Ti terminated

Trends in atomic adsorption on titanium carbide and nitride

“…While our calculated evaporation energies for TiC(111) [E evap = 5.40 (9.43) eV/atom for C (Ti)] confirm the results of Ref. [12], our values for TiN(111) [E evap = 6.83 (6.98) eV/atom for N (Ti)] imply that both Ti and N are possible terminations. Therefore, since our focus here is to find general adsorption mechanisms and to compare TiN with TiC, we study the Ti termination for both surfaces.…”

“…In order to compare the stabilities of the Ti and N terminations in vacuum, we follow the approach used by Ref. [12] to show why TiC(111) is Ti terminated and compare the evaporation rates for N and Ti from TiN(111). While our calculated evaporation energies for TiC(111) [E evap = 5.40 (9.43) eV/atom for C (Ti)] confirm the results of Ref.…”

Antisite-Defect-Induced Surface Segregation in Ordered NiPt Alloy

“…First of all, most facets of ordered alloys have quite complicated structures which are not unique due to the existence of several possible truncations and have a composition different from the ideal stoichiometry. At the same time a realization of a particular surface structure may be determined by purely kinetic processes, which, for instance, seems to be the case for some oxides and carbides [4]. Another factor is the competition between atomic ordering effects on the underlying lattice and a tendency of alloy components to segregate towards particular layers or specific positions.…”

Ab initiothermodynamics of deposition growth: Surface terminations of TiC(111) and TiN(111) grown by chemical vapor deposition

“…It also provides predictive power and thus an opportunity to accelerate innovation. 13 Coupling DFT to either thermodynamic [14][15][16][17][18] or kinetic modeling [19][20][21][22] has proven extremely useful for interpreting and complementing experimental techniques in characterization of surfaces, 23 thin films, 24 and interfaces. 25 Such modeling is often well-suited for descriptions of structures that are fabricated or investigated under well-controlled conditions, such as ultra-high vacuum (UHV) or molecular beam epitaxy 26 (MBE).…”

“…However, in all these experiments, the TiC(111) surface was prepared by high-temperature annealing (and associated selective evaporation) under UHV conditions. The observed Ti-termination of the TiC(111) surface under such experimental conditions can be understood from a theoretical argument due to Tan et al, 18 estimating the selective high-temperature evaporation from the totalenergy cost of pulling atoms out of material.…”