Related papers: Solute-Vacancy Clustering in Aluminum
Point defect species and concentrations in metastable Fe-C alloys are determined using density functional theory and a constrained free-energy functional. Carbon interstitials dominate unless iron vacancies are in significant excess,…
Two intermetallic FeAl compounds with Al content of 70.68 and 72.17 at.pct were studied using M\"ossbauer spectroscopy (5 to 296 K) and X-ray diffraction (15 to 300 K). The compounds were found to crystallize in the orthorhombic Cmcm space…
We predict general trends for surface segregation in a binary metal cluster based on the difference between the atomic properties of the constituent elements. Considering the attractive and repulsive contributions of the cohesive energy of…
We present our findings of a large-scale screening for new synthesizable materials in five M-Sn binaries, M = Na, Ca, Cu, Pd, and Ag. The focus on these systems was motivated by the known richness of M-Sn properties with potential…
A spin-1/2 Ising model, defined in the body centered cubic lattice, is used to describe some of the thermodynamic properties of Fe$_p$-Al$_q$ alloys, with $p+q=1$. The model assumes, besides the nearest-neighbor exchange coupling, the…
Context Mixed-metal clusters have long been studied because of their peculiar properties and how they change with cluster size, composition and charge state and their potential roles in catalysis. The characterization of these clusters is…
We perform a global sensitivity analysis of the binding energy and the charge radius of the nucleus $^{16}$O to identify the most influential low-energy constants in the next-to-next-to-leading order chiral Hamiltonian with two- and…
The first--principles density functional molecular dynamics simulations have been carried out to investigate the geometric, the electronic, and the finite temperature properties of pure Li clusters (Li$_{10}$, Li$_{12}$) and Al--doped Li…
We have investigated the time evolution of the vacancy-mediated disordering process in binary alloys at finite temperatures. Qualitatively, we monitor the changes in the configurations by taking sequences of snapshots for various…
The future of space exploration and human settlement beyond Earth hinges on a deeper understanding of in space manufacturing processes. The unique physical conditions and scarcity of experimental data demand robust computational models to…
We present a theory to predict the structure and thermodynamics of mixtures of colloids of different diameters, building on our earlier work [J. Chem. Phys. 145, 074904 (2016)] that considered mixtures with all particles constrained to have…
Local composition fluctuations in random alloys become crucial when one or more dimensions are reduced to the nanoscale. Using extended H\"uckel theory, we study the semiconductor random alloy SiGe sandwiched between Si due to its relevance…
We present first-principles density functional calculations of the electronic structure, magnetism, and structural stability of 378 $\textit{XYZ}$ half-Heusler compounds (with $X=$ Cr, Mn, Fe, Co, Ni, Ru, Rh, $Y=$ Ti, V, Cr, Mn, Fe, Ni,…
The search for effective methods to fabricate bulk single-phase quasicrystalline Al-Cu-Fe alloys is currently an important task. Crucial to solving this problem is to understand mechanisms of phase formation in this system. Here we study…
Diffusion of native defects such as vacancies and their interactions with impurities are fundamental in semiconductor crystal growth, device processing, and long-term aging of equilibration and transient diffusion of vacancies are rarely…
Solar thermochemical water splitting enables hydrogen production by cycling metal oxides between reduced and oxidized states, typically through an oxygen vacancy mechanism. However, recent experimental work suggests that cation vacancies…
We perform a spatially resolved X-ray spectroscopic study of a set of 18 relaxed clusters of galaxies with gas temperatures below 4 keV. Spectral analysis was done using ASCA/SIS data coupled with the spatial information contained in…
Formation energy of the $\sigma$-phase in the Fe-Cr alloy system, $\Delta E$, was computed versus the occupancy changes on each of the five possible lattice sites. Its dependence on a number of Fe-atoms per unit cell, $N_{Fe}$, was either…
The molecular dynamics and Monte Carlo studies of the thermal stability of C20, C36, and C60 fullerenes and the methane molecule are reported. It has been shown that the heat transfer between the atomic cluster and the external heat…
Using density-functional-theory calculations, we have identified new stable configurations for tri-, tetra-, and penta-vacancies in silicon. These new configurations consist of combinations of a ring-hexavacancy with three, two, or one…