Related papers: Elucidating Interfacial Dynamics of Ti-Al Systems …
Establishing viable solid-state synthesis pathways for novel inorganic materials remains a major challenge in materials science. Previous pathway design methods using pair-wise reaction approaches have navigated the thermodynamic landscape…
Ti and Ti-Based alloys have unique properties such as high strength, low density and excellent corrosion resistance. These properties are essential for the manufacture of lightweight and high strength components for biomedical applications.…
Nanoparticle sintering remains a critical challenge in heterogeneous catalysis. In this work, we present a unified deep potential (DP) model for Cu nanoparticles on three Al$_2$O$_3$ surfaces ($\gamma$-Al$_2$O$_3$(100),…
Atomistic theory holds the promise for the ab initio development of superalloys based on the fundamental principles of quantum mechanics. The last years showed a rapid progress in the field. Results from atomistic modeling enter…
Refractory multi-principal element alloys exhibiting promising mechanical properties such as excellent strength retention at elevated temperatures have been attracting increasing attention. Although their inherent chemical complexity is…
The chemical mixing at the Fe-on-Ti and Ti-on-Fe, i.e. the bottom and top interfaces of Fe in atomically deposited layers, were studied experimentally and by molecular dynamics simulations of the layer growth. The basic structure and…
Combining topological insulators (TIs) and magnetic materials in heterostructures is crucial for advancing spin-based electronics. Magnetic insulators (MIs) can be deposited on TIs using the spin-spray process, which is a unique non-vacuum,…
We present a computational study of the adhesive and structural properties of the Al/Al2O3 interfaces as building blocks of the Metal-Insulator-Metal (MIM) tunnel devices, where electron transport is accomplished via tunnelling mechanism…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
High Nb-containing TiAl alloys exhibit exceptional high-temperature strength and room-temperature ductility, making them widely used in hot-section components of automotive and aerospace engines. However, the lack of accurate interatomic…
We have performed first-principles calculations of thick slabs of Ti-doped sodium alanate (NaAlH_4), which allows to study the system energetics as the dopant progresses from the surface to the bulk. Our calculations predict that Ti stays…
Functionally graded materials (FGMs), have drawn considerable attention of the worldwide researchers and scientific community because of its unique mechanical, thermal and electrical properties which may be exploited by varying the…
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…
Available simulation methods, suitable to describe solid-solid phase transitions occurring upon increasing of presssure and/or temperature, are based on empirical interatomic potentials: this restriction reduces the predictive power, and…
(Abridged) We discuss the nonlinear development of the isobaric mode of thermal instability (TI) in the context of the atomic interstellar medium (ISM), in order to assess the ability of TI to establish a well-segregated multi-phase…
Thermomechanical processing alters the microstructure of metallic alloys through coupled plastic deformation and thermal exposure, with dislocation motion driving plasticity and microstructural evolution. Our previous work (Islam et al.,…
Room temperature ionic liquids (ILs) at solid surfaces have been recognized for their significant interfacial properties in electrochemical and electronic devices. To ascertain the interface effects, we investigate dynamical and structural…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
Additive manufacturing (AM) processes produce parts with improved physical, chemical, and mechanical properties compared to conventional manufacturing processes. In AM processes, intricate part geometries are produced from multicomponent…
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…