Related papers: Solute-Vacancy Clustering in Aluminum
An expansion of energy characteristics of wide thin slab of thickness L in power of 1/L is constructed using the free-electron approximation and the model of a potential well of finite depth. Accuracy of results in each order of the…
To enrich and enhance the diversity of the \textsc{quest} database of highly-accurate excitation energies [\href{https://doi.org/10.1002/wcms.1517}{V\'eril \textit{et al.}, \textit{WIREs Comput.~Mol.~Sci.}~\textbf{11}, e1517 (2021)}], we…
Age hardening induced by the formation of (semi)-coherent precipitate phases is crucial for the processing and final properties of the widely used Al-6000 alloys. Early stages of precipitation are particularly important from the fundamental…
Many-electron correlation methods offer a systematic approach to predicting material properties with high precision. However, practically attaining accurate ground-state properties for bulk metals presents significant challenges. In this…
Pseudobinary heterostructural alloys of ZnO with MgO or CdO are studied by composing the system locally of clusters with varying ratio of cations. We investigate fourfold (wurtzite structure) and sixfold (rocksalt structure) coordination of…
We propose a model describing the interatomic interaction at the interface between fullerene $\mathrm{C}_{60}$ and aluminum. Using the density functional theory, we calculate the binding energy and the fullerene's position on the…
This study advances our understanding of how chemical binding and solute distribution impact grain boundary segregation behavior and subsequent annealing texture modification in lean Mg-X-Zn alloys (X = RE or Ca). Notably, differences in Ca…
We report a first principles study based on density functional theory on the structural and electronic properties of transition metal Zr and Hf doped small aluminum clusters with 1 to 7 aluminum atoms. We have used B3PW91 with LANL2DZ basis…
Many systems in the realm of nanophysics from both the living and inorganic world display slow relaxation kinetics of energy fluctuations. In this paper we propose a general explanation for such phenomenon, based on the effects of…
Based on Stillinger's version of cell cluster theory, we derive an expression for the equilibrium concentration of thermal monovacancies in solids which allows for a transparent interpretation of the vacancy volume and the…
We investigate the properties of clusters formed from two connected $\mathrm{Ge_{m}}$ cage-like clusters, such as experimentally synthesized $\mathrm{Au_3Ge_{18}^{5-}}$, using first-principles DFT methods. We focus particularly on…
Al-Mg-Si alloys are utilized in large scale electrical conduction applications thanks to their low density, high strength, and low electrical resistivity. The alloying elements, Mg and Si, are introduced to improve the mechanical strength;…
Distinct shortcomings of individual halide perovskites for solar applications, such as restricted range of band gaps, propensity of ABX3 to decompose into AX+BX2, or oxidation of 2ABX3 into A2BX6 have led to the need to consider alloys of…
Undesirable natural aging (NA) in Al-6xxx delays subsequent artificial aging (AA) but the size, composition, and evolution of clustering are challenging to measure. Here, atomistic details of early-stage clustering in Al-1\%Mg-0.6\%Si…
Sodium atoms and clusters (N<5) on graphite (0001) are studied using density functional theory, pseudopotentials and periodic boundary conditions. A single Na atom is observed to bind at a hollow site 2.45 A above the surface with an…
The bonding and stability of MgSi and AlMgSi compounds relevant to AlMgSi alloys is investigated with the use of (L)APW+(lo) DFT calculations. We show that the $\beta$ and $\beta''$ phases found in the precipitation sequence are…
Molecular static simulations of 190 symmetric tilt grain boundaries in HCP metals were used to understand the energetics of vacancy segregation, which is important for designing stable interfaces in harsh environments. Simulation results…
Stellar dust grains are predominantly composed of mineralic, anorganic material forming in the circumstellar envelopes of oxygen-rich AGB stars. However, the initial stage of the dust synthesis, or its nucleation, is not well understood. In…
Solid-solution strengthening results from solutes impeding the glide of dislocations. Existing theories of strength rely on solute-dislocation interactions, but do not consider dislocation core structures, which need an accurate treatment…
A model of arsenic clustering in silicon is proposed and analyzed. The main feature of the proposed model is the assumption that negatively charged arsenic complexes play a dominant role in the clustering process. To confirm this…