相关论文: Thermodynamics and Kinetics of Ti2N Formation by N…
Interface by definition is two-dimensional (2-D) as it separates 2 phases with an abrupt change in structure and chemistry across the interface. The interface between a metal and its nitride is expected to be atomically sharp, as chemical…
Systematic investigation of atomic structure of N-ion implanted TiO2 (thin films and bulk ceramics) was performed by XPS measurements (core levels and valence bands) and first-principles density functional theory (DFT) calculations. In bulk…
Many chemical models of dense interstellar clouds predict that the majority of gas-phase elemental nitrogen should be present as N2, with an abundance approximately five orders of magnitude less than that of hydrogen. As a homonuclear…
Diffusion mediated interaction in metal-substrate assembly during high temperature annealing leads to possible formation of new composite materials. Here, sputtered grown Ti films on Si3N4/Si substrate has been reported to produce titanium…
This study investigates hydrogen permeation in titanium aluminium nitride (TiAlN) using ab initio density functional theory (DFT) for cubic and hexagonal crystal structures. Despite the significance of hydrogen barriers, the potential of…
We study using first-principles total-energy calculations, diffusion-reaction processes involved in the thermal nitridation of SiO2. We consider NO, NH, N2 and atomic N in different charge states as the nitriding species in alpha-quartz.…
The formation of Ni(Pt)silicides on a Si(001) surface is investigated using an ab initio approach. After deposition of a Ni overlayer alloyed with Pt, the calculations reveal fast diffusion of Ni atoms into the Si lattice, which leads…
The promising thermoelectric material TiS$_2$ can be easily chemically doped and intercalated. We present here studies of single crystals that are intercalated with excess Ti or Co, or substituted with Ta. We demonstrate the intrinsic…
Angle-resolved photoemission spectroscopy is employed to study the electronic structure of bulk TiSe2 before and after doping with potassium impurities. A splitting in the conduction band into two branches is observed after room-temperature…
Molecular dynamics simulation of Al/Ni multilayered foils reveals a range of different reaction pathways depending on the temperature of the reaction. At the highest temperatures Fickian interdiffusion dominates the intermixing process. At…
An unusual growth mechanism of metastable zincblende AlN thin film by diffusion of nitrogen atoms into Al lattice is established. Using first-principles density functional theory, we studied the possibility of thermodynamic stability of AlN…
The solid diffusive phase transformation involving the nucleation and growth of one nucleus is universal and frequently employed but has not yet been fully understood at the atomic level. Here, our first-principles calculations reveal a…
Molecular nitrogen is one of the key species in the chemistry of interstellar clouds and protoplanetary disks and the partitioning of nitrogen between N and N2 controls the formation of more complex prebiotic nitrogen-containing species.…
The nucleation and growth of pure titanium nanoparticles in a low-pressure sputter plasma has been believed to be essentially impossible. The addition of impurities, such as oxygen or water, facilitates this and allows the growth of…
Understanding transition metal atoms' intercalation and diffusion behavior in two-dimensional (2D) materials is essential for advancing their potential in spintronics and other emerging technologies. In this study, we used density…
Methods: The microscopic equations of H2-formation and protonation are integrated numerically over time in such a manner that the overall structures evolve self-consistently under benign conditions. Results: The equilibrium H2 formation…
We study the formation energies and repulsive interactions of monatomic steps on the TiN(001) surface, using density functional total-energy calculations. The calculated formation energy of [100] oriented steps agree well with recently…
Thermodynamic integration (TI) offers a rigorous method for estimating free-energy differences by integrating over a sequence of interpolating conformational ensembles. However, TI calculations are computationally expensive and typically…
Classical theories of crystal nucleation and growth from the liquid assume activated processes that are interface limited, with the atoms individually joining the growing interface by jumps that occur at a rate that is determined by the…
Capturing twin nucleation in full-field crystal plasticity is a long-standing problem in materials science. The challenge resides mainly in the biased regional lattice transformation associated with twin formation in defiance of its…