Density-functional study of bulk and surface properties of titanium nitride using different exchange-correlation functionals

Marlo, M.; Milman, Victor

doi:10.1103/physrevb.62.2899

Cited by 401 publications

(212 citation statements)

References 36 publications

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“…11 The optimized MEAM parameters used in this study are listed in Table I; all other parameters are identical to the original ones. 34 As shown in Table II, our modified parameters yield TiN bulk properties and low-index surface formation energies, which are in excellent agreement with those obtained using the original MEAM parameters, 34 as well as with experimental 5,29,[38][39][40][41][42] and DFT 11,[43][44][45] results. The trend in diffusion barriers obtained using our parameterization, E s = 0.8 eV for Ti and 1.1 eV for N adatoms, is in qualitative agreement with DFT results, which give lower barriers for Ti diffusion, and significantly closer to the experimentally determined range (1.1-1.4 eV, depending upon N 2 partial pressure), 27 as shown in Table III.…”

Section: Methodssupporting

confidence: 74%

Dynamics of Ti, N, and TiNx(x=1–3) admolecule transport on TiN(001) surfaces

et al. 2012

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We use classical molecular dynamics and the modified embedded atom method formalism to investigate the dynamics of atomic-scale transport on a low-index model compound surface, TiN(001). Our simulations, totaling 0.25 μs for each case study, follow the pathways and migration kinetics of Ti and N adatoms, as well as TiN x complexes with x = 1-3, which are known to contribute to the growth of TiN thin films by reactive deposition from Ti, N 2 , and N precursors. The simulations are carried out at 1000 K, within the optimal range for TiN(001) epitaxial growth. We find Ti adatoms to be the highest-mobility species on TiN(001), with the primary migration path involving jumps of one nearest-neighbor distance d NN between adjacent fourfold hollow sites along in-plane 100 channels. Long jumps, 2d NN , are also observed, but at much lower frequency. N adatoms, which exhibit significantly lower migration rates than Ti, diffuse along in-plane 110 directions and, when they intersect other N atoms, associatively form N 2 molecules, which desorb at kinetic rates. As expected, TiN and TiN 3 complexes migrate at even lower rates with complex diffusion pathways involving rotations, translations, and rototranslations. TiN 2 trimers, however, are shown to have surprisingly high diffusion rates, above that of N adatoms and almost half that of Ti adatoms. TiN 3 motion is dominated by in-place rotation with negligible diffusion.

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Section: Methodssupporting

confidence: 74%

Dynamics of Ti, N, and TiNx(x=1–3) admolecule transport on TiN(001) surfaces

et al. 2012

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“…Bulk structure, energetics, and bonding nature Like TiC, bulk TiN adopts the rocksalt structure. Our structure optimization yields a lattice constant of 4.244Å (experiment: 4.238Å [10]) and a cohesive energy of 13.79 eV. Compared to TiC, the electronic structure of TiN shows strong similarities, with a DOS (Fig.…”

Section: Results For Tinmentioning

confidence: 99%

Trends in atomic adsorption on titanium carbide and nitride

2006

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on the polar TiC(111) and TiN(111) yield similar adsorption trends for the two surfaces: (i) pyramid-like adsorption-energy trends along the adatom periods; (ii) strongest adsorption for O, C, N, S, and F; (iii) large adsorption variety; (iv) record-high adsorption energy for O (8.4 -8.8 eV). However, a stronger adsorption on TiN is found for elements on the left of the periodic table and on TiC for elements on the right. The results support that a concerted-coupling model, proposed for chemisorption on TiC, applies also to TiN.

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“…Several ab-initio studies [14][15][16][17][18][19], with only a few performed using ab-initio molecular dynamics (AIMD) [20; 21], have considered the interaction of TM nitride surfaces with environmental gases such as oxygen, nitrogen, hydrogen, and carbon dioxide. Density functional theory (DFT) is commonly used to calculate adsorbate potential-energy landscapes, minimum energy paths, and diffusion barriers on static surfaces.…”

Section: Introductionmentioning

confidence: 99%

Ab initio and classical molecular dynamics simulations of N2 desorption from TiN(001) surfaces

et al. 2014

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Ab-initio molecular dynamics (AIMD) simulations based on density functional theory show that N adatoms are chemisorbed in threefold sites close to a N surface atom and between the two diagonally-opposed neighboring Ti surface atoms on TiN(001). The most probable N adatom reaction pathway, even in the presence of nearby N adatoms, is for the N adatom and N surface atom pair to first undergo several exchange reactions and then desorb as a N2 molecule, resulting in a surface anion vacancy, with an activation barrier Edes of 1.37 eV and an attempt frequency Ades = 3.4x10 13 s -1 . Edes is essentially equal to the N adatom surface diffusion barrier, Es = 1.39 eV, whileAs is only three to four times larger than Ades, indicating that isolated N adatoms migrate for only short distances prior to N2 desorption. The probability of N2 desorption via recombination of N adatoms on TiN(001) is much lower due to repulsive adatom/adatom interactions at separations less than ~3 Å which rapidly increase to ~2 eV at a separation of 1.5 Å. We obtain good qualitative and quantitative agreement with the above results using the modified embedded atom method (MEAM) potential to perform classical molecular dynamics (CMD) simulations.

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Density-functional study of bulk and surface properties of titanium nitride using different exchange-correlation functionals

Cited by 401 publications

References 36 publications

Dynamics of Ti, N, and TiNx(x=1–3) admolecule transport on TiN(001) surfaces

Dynamics of Ti, N, and TiNx(x=1–3) admolecule transport on TiN(001) surfaces

Trends in atomic adsorption on titanium carbide and nitride

Ab initio and classical molecular dynamics simulations of N2 desorption from TiN(001) surfaces

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