相关论文: Carbon release by selective alloying of transition…
We present a tight-binding potential for transition metals, carbon, and transition metal carbides, which has been optimized through a systematic fitting procedure. A minimal basis, including the s, p electrons of carbon and the d electrons…
We have investigated the trends in the formation of carbon vacancies in binary transition metal (TM) carbides using density functional calculations for two common TM carbide crystal structures, namely the B1 (rock-salt) and WC structure…
2D materials hold transformative promise for next-generation nanoelectronics. However, successfully integrating these materials from laboratory-scale discoveries into real-world devices depends on precisely controlling their properties,…
In this review, we present our recent computational work on carbon-based nanostructured composites. These materials consist of carbon crystallites embedded in an amorphous carbon matrix and are modeled here through classical and…
The electronic structure in the new transition metal carbide Ti4SiC3 has been investigated by bulk-sensitive soft x-ray emission spectroscopy and compared to the well-studied Ti3SiC2 and TiC systems. The measured high-resolution Ti L, C K…
The electronic structure of the nanolaminated transition metal carbide Ti2AlC has been investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured Ti L, C K and Al L emission spectra are compared with calculated spectra…
Although two-dimensional transition metal carbides and nitrides (MXenes) have fantastic physical and chemical properties as well as wide applications, it remains challenging to produce stable MXenes due to their rapid structural…
Direct conversion of carbon dioxide (CO2) to high-energy fuels and high-value chemicals is a fascinating sustainable strategy. For most of the current electrocatalysts for CO2 reduction, however, multi-carbon products are inhibited by large…
The crystal structure and chemical bonding of magnetron-sputtering deposited nickel carbide Ni$_{1-x}$C$_{x}$ (0.05$\leq$x$\leq$0.62) thin films have been investigated by high-resolution X-ray diffraction, transmission electron microscopy,…
The carbon atom distribution in a tempered martensitic steel processed by cold drawing was investigated with a three-dimensional atom probe. Data clearly show that cementite starts to decompose at the early stage of deformation. This…
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…
Advanced material composite of nanocarbons and metal-based materials provides a synergistic effect to obtain excellent electrochemical charge-storage performance and other properties. Herein, 3D porous carbon-metal oxynitride nanocomposites…
We present the electrical transport characteristics of a batch of nano-crystalline diamond films of varying nitrogen concentrations and explain the conduction mechanism by the disordered quasi-superlattice model applied to semiconductor…
Data from recent laser-shock experiments, density-functional theory (DFT) with molecular-dynamics (MD), and path-integral Monte Carlo (PIMC) simulations on carbon are compared with predictions from the neutral-pseudo-atom (NPA)+…
The nanostructure and the carbon distribution in a pearlitic steel processed by torsion under high pressure was investigated by three-dimensional atom probe. In the early stage of deformation (shear strain of 62), off-stoichiometry…
Recently, nanolaminated ternary carbides have attracted immense interest due to the concomitant presence of both ceramic and metallic properties. Here, we grow nanolaminate Ti3AlC2 thin films by pulsed laser deposition on c-axis-oriented…
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…
Ab initio linear-response calculations are reported of the phonon spectra and the electron-phonon interaction for several transition metal carbides and nitrides in a NaCl-type structure. For NbC, the kinetic, optical, and superconducting…
The high field transport characteristics of nanostructured transistors based on layered materials are not only important from a device physics perspective but also for possible applications in next generation electronics. With the growing…
When two-dimensional atomic layers of different materials are brought into close proximity to form van der Waals (vdW) heterostructures, interactions between adjacent layers significantly influence their physicochemical properties. These…