Related papers: A pseudo-binary interdiffusion study in the beta-N…
The diffusion-controlled growth and microstructural evolution at the interface of aluminide coatings and different substrates such as Ni-base superalloys and steel are reviewed. Quantitative diffusion analysis indicates that the diffusion…
The ion-sputtering induced transient enhanced intermixing has been studied by molecular dynamics (MD) simulations in Pt/Ti and its anomalous nature has been explained as a superdiffusive transient enhanced interdiffusion. We find ballistic…
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…
An extensive diffusion analysis is presented for binary Ni-X and ternary Ni-Al-X (X = Cr, Mo, Ta, W, Re) systems, which play a crucial role in microstructural evolution and phase stability in Ni-Al-based superalloys. Specifically, we…
A comprehensive experimental and physics informed neural network numerical inverse diffusion analysis is conducted in technologically important NiAlTi ternary and NiCoFeAlTi quinary solid solutions for estimating and extracting composition…
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…
Probing the anomalous nanoscale intermixing using molecular dynamics (MD) simulations in Pt/Ti bilayer we reveal the superdiffusive nature of interfacial atomic transport. It is shown that the Pt atoms undergo anomalous atomic transport…
The high strength of structural aluminium alloys depends strongly on the controlled precipitation of specific intermetallic phases, whose identity and crystal structure can be difficult to predict. Here, we investigate the Al-Pt system,…
The early stage of the reactive interdiffusion in the Cu-Al system was investigated at 350 {\textdegree}C and 300 {\textdegree}C thanks to in-situ transmission electron microscopy. A special care was given to find conditions where the…
Major drawback of studying diffusion in multi-component systems is the lack of suitable techniques to estimate the diffusion parameters. In this study, a generalized treatment to determine the intrinsic diffusion coefficients in…
We discuss the dependence of self- and interdiffusion coefficients on temperature and composition for two prototypical binary metallic melts, Al-Ni and Zr-Ni, in molecular-dynamics (MD) computer simulations and the mode-coupling theory of…
Probing the anomalous nanoscale intermixing using molecular dynamics (MD) simulations in Pt/Ti bilayer we characterize the superdiffusive nature of interfacial atomic transport. In particular, the low-energy ($0.5$ keV) ion-sputtering…
Diffusion in ternary, multiphase systems was studied theoretically and experimentally in Ni-Cr-Al system at 1200C. The samples were prepared by the multiple method. It has been shown that the method allows obtaining good quality, planar,…
Self-diffusion and interdiffusion coefficients of binary ionic mixtures are evaluated using the Effective Potential Theory (EPT), and the predictions are compared with the results of molecular dynamics simulations. We find that EPT agrees…
A combination of experimental techniques and molecular dynamics (MD) computer simulation is used to investigate the diffusion dynamics in Al80Ni20 melts. Experimentally, the self-diffusion coefficient of Ni is measured by the long-capillary…
Anomalous inter-layer atomic transport of deposited impurity atoms on Al(111) has been found by constant temperature molecular dynamics simulations. The low-energy deposition of Pt on Al(111) leads to oscillatory adsorbate-substrate…
We use a combination of conventional density functional theory (DFT) and post-DFT methods, including the local density approximation plus Hubbard $U$ (LDA+$U$), PBE0, and self-consistent $GW$ to study the electronic properties of…
First principles calculations are used to study the preferential occupation of ternary alloying additions into the binary Ti-Al phases, namely $\gamma$-TiAl, $\alpha_2$-Ti$_3$Al, $\beta_{\mathrm{o}}$-TiAl, and B19-TiAl. While the early…
Atomistic computer simulations are applied to investigate the atomic structure, thermal stability, and diffusion processes in Al-Si interphase boundaries as a prototype of metal-ceramic interfaces in composite materials. Some of the most…
The ion-sputtering induced intermixing is studied by Monte-Carlo TRIM, molecular dynamics (MD) simulations, and Auger electron spectroscopy depth profiling (AES-DP) analysis in Pt/Ti/Si substrate (Pt/Ti) and Ta/Ti/Pt/Si substrate (Ti/Pt)…