相关论文: Carbon Vacancy Formation in Binary Transition Meta…
It has been widely accepted that the introduction of titanium carbides into titanium-based alloys can significantly enhance the oxidation resistance due to their superior physicochemical stability at elevated temperatures. The present study…
A combinatorial approach is employed to investigate the atomic and electronic structures of a metal vacancy in titanium carbide. It turns out that the usual relaxed geometry of the vacancy is just a metastable state representing a local…
By using evolutionary algorithm USPEX, we have predicted a number of stable zirconium carbides. In addition to the well-known rocksalt-type stoichiometric ZrC (Fm-3m), present prediction also identifies five stable substoichiometric…
A detailed and systematic density-functional theory (DFT) study of a series of early transition-metal carbides (TMC's) in the NaCl structure is presented. The focus is on the trends in the electronic structure and nature of bonding, which…
We have performed first principles density functional theory calculations on TiC alloyed on the Ti sublattice with 3d transition metals ranging from Sc to Zn. The theory is accompanied with experimental investigations, both as regards…
Recently several theoretical predictions were made about 2D planar FeC, CoC, NiC, and CuC while their bulk phases still remain unknown. Here, we present generalization of 2D family of 3d transition metal monocarbides (TMC) by searching…
Two-dimensional (2D) materials have emerged as promising platforms for quantum technologies and optoelectronics, with defects playing a crucial role in their properties. We present a comprehensive density functional theory study of silicon…
Multicomponent transition metal carbides are promising for extreme-environment applications, but identifying compositions that are both synthesizable and hard remains challenging. We fine-tune the MACE machine-learned interatomic potential…
We have performed density functional calculations of the formation energies of substitutional transition metal (TM) defects, C vacancies, and C interstitial defects in TiC. In addition we have evaluated the migration energy barriers for C…
The elastic properties of the $B_1$-structured transition-metal nitrides and their carbide counterparts are studied using the {\it ab initio\} density functional perturbation theory. The linear response results of elastic constants are in…
The high-pressure phase transitions of B1-structured stoichiometric transition metal carbides (TMCs, TM=Ti, Zr, Hf, V, Nb, and Ta) were systematically investigated using ab initio calculations. These carbides underwent universal phase…
The thermodynamic and kinetic properties of mono and di-vacancy defects in cubic (para-electric) barium titanate are studied by means of density-functional theory calculations. It is determined which vacancy types prevail for given…
We critically reexamine the superconducting properties of rock-salt transition-metal carbides (TMCs), often regarded as textbook conventional superconductors, combining first-principles electron-phonon calculations with variable-composition…
Two-dimensional transition metal dichalcogenides (MX$_2$) vacancy formation energetics is extensively investigated. Within an ab-initio approach we study the MX$_2$ systems, with M=Mo, W, Ni, Pd and Pt, and X=S, Se, and Te. Here we classify…
In steels and single-crystal superalloys the control of the formation of topologically close-packed (TCP) phases is critical for the performance of the material. The structural stability of TCP phases in multi-component transition-metal…
This study explores atomic and molecular adsorption on a number of early transition-metal carbides (TMC's) by means of density-functional theory calculations. Trend studies are conducted with respect to both period and group in the periodic…
The lithium-carbon binary system possesses a broad range of chemical compounds, which exhibit fascinating chemical bonding characteristics that give rise diverse and technologically important properties. While lithium carbides with various…
Recent density functional theory (DFT) calculations by Foerst et al. have predicted that vacancies in both low and high carbon steels have a carbon dimer bound to them. This is likely to change the thinking of metallurgists in the kinetics…
Single-layer transition metal dichalcogenides (TMDCs) can adopt two distinct structures corresponding to different coordination of the metal atoms. TMDCs adopting the T-type structure exhibit a rich and diverse set of phenomena, including…
Two novel three-dimensional (3D) crystal structures of carbon (C) and germanium carbide (GeC2) were predicted using first-principles density-functional theory (DFT) calculations. These newly discovered 3D carbon allotrope and GeC2 are in…