Adsorption of atomic oxygen, electron structure and elastic moduli of TiC(0 0 1) surface during its laser reconstruction: Ab initio study
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- Type
- article
- Published
- 2015-10-01
- Cited by
- 24
- References
- 32
- OpenAlex
- https://openalex.org/W754698448
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:137431355
Keywords
Electronegativity, Ab initio, Chemisorption, Ab initio quantum chemistry methods, Titanium
References
- First-principles study of bulk and (001) surface of TiC
- Elastic and thermodynamic properties of TiC from first-principles calculations
- Mechanical properties and electronic structure of TiC, Ti0.75W0.25C, Ti0.75W0.25C0.75N0.25, TiC0.75N0.25 and TiN
- Generalized Gradient Approximation Made Simple.
- Asymmetry of adsorption of oxygen at wurtzite AlN (0001) and (0001¯) surfaces: First-principles calculations
- Density Functional Study of the Adsorption of Atomic Oxygen on the (001) Surface of Early Transition-Metal Carbides
- Structural studies of TiC1−xOx solid solution by Rietveld refinement and first-principles calculations
- TMC(100) surface relaxation studied with low-energy-electron-diffraction intensity analysis
- First-principles study of TiC(110) surface
- Nature of adsorption on TiC(111) investigated with density-functional calculations
- Electronic structures of the suboxide films formed on TiC(1 0 0) and ZrC(1 0 0) surfaces: Density functional theory studies
- Restoring the density-gradient expansion for exchange in solids and surfaces.
- FIRST-PRINCIPLES CALCULATIONS OF MECHANICAL PROPERTIES OF TIC AND TIN
- Electronic, mechanical, phase transition and thermo-physical properties of TiC, ZrC and HfC: High pressure computational study
- Microstructure and mechanical properties of TiC–TiN based cermets for tools application
- Theoretical study on the stability, elasticity, hardness and electronic structures of W-C binary compounds
- Structural and elastic properties of TiCxN1−x, TiCxO1−x, TiOxN1−x solid solutions from first-principles calculations
- Efficient pseudopotentials for plane-wave calculations.
- Influence of oxygen addition on the structural and elastic properties of TiC thin films
- Elastic and thermo-physical properties of TiC, TiN, and their intermediate composition alloys using ab initio calculations
Cited by
- First principles investigations of the influence of O-adsorption on the structural and electronic properties of TiC(111) surfaces with vacancies
- Adsorption of oxygen atom on MoSi2 (110) surface
- Effect of oxygen adsorption on structural and electronic properties of defective surfaces (0 0 1), (1 1 1), and (1 1 0) TiC: Ab initio study
- Electronic structure and physical properties of oxygen-adsorbed TiC and low-defects TixCy(111) surfaces: A first principle calculations
- First-principles study of structure, electronic properties and stability of tungsten adsorption on TiC(111) surface with disordered vacancies
- First-principles study of adsorption and diffusion of oxygen on surfaces of TiN, ZrN and HfN
- An Ab Initio Study of the Structural and Electronic Properties of the Low-Defect TiC(110) Surface Simulating Oxygen Adsorption after Exposure to Laser Plasma
- First-principles study of W, N, and O adsorption on TiB2(0001) surface with disordered vacancies
- Physics of surface carbon ceramics by laser nanostructuring with 5d-metal componentry
- The structure and stability of the low-index surfaces of D8m-Mo5Si3 by first-principles calculations
- The characteristics of defective ZrS2 monolayers adsorbed various gases on S-vacancies: A first-principles study
- Ultra-High Temperature Materials III: Refractory Carbides II (Ti and V Carbides)
- Gas adsorption properties (N2, H2, O2, NO, NO2, CO, CO2, and SO2) on a Sc2CO2 monolayer: a first-principles study
- First-principles study on the surface oxidation behavior of ternary M6C6 (M6 = Zr5Ti, Zr5Ta, Hf5Ti, Hf5Ta) carbides
- First-principles study on N2, H2, O2, NO, NO2, CO, CO2, and SO2 gas adsorption properties of the Sc2CF2 monolayer
- Study on Gas Adsorption Properties (N2, H2, O2, NO, NO2, CO, CO2, SO2, H2S, H2O and NH3) on the O-vacancy-containing Sc2CO2 Monolayer
- First-principles study of electronic and optical properties of NH3-adsorbed Sc2CO2 monolayer and its application in gas sensors
- First-principles study of oxygen diffusion in Ti/Zr/Ta-alloyed Hf6C5 carbides
- Theoretical Calculation of Dissolved Gas in Transformer Oil Using the Gas Sensitive Properties of Sc- and Ti-Modified ZrS2.
- Interfacial engineering based on an Al2CO and SiC heterostructure to explore the gas sensing mechanism using first-principles strategies
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