相关论文: Solute-Vacancy Clustering in Aluminum
In this article, the molecular permanent electric dipole moments and components of static dipole polarizabilities for the electronic ground state of singly charged aluminum monohalides are reported. The coupled-cluster method by considering…
Enhancing properties and performances of aluminium alloys by a control of their solidification is pivotal in automotive and aerospace industries. The fundamental role of the structure-diffusion relationship is investigated for Al-Mg-Si…
The discovery of quasicrystals phases and approximants in Al(rich)-Mn system has revived the interest for complex aluminides containing transition-metal atoms. On one hand, it is now accepted that the Hume-Rothery stabilization plays a…
A unique property of metal nanoclusters is the "superatom" shell structure of their delocalized electrons. The electronic shell levels are highly degenerate and therefore represent sharp peaks in the density of states. This can enable…
Aiming towards materials design for methane activation, we study temperature ($T$), pressure ($p$) dependence of the composition, structure, and stability of metal oxide clusters in a reactive atmosphere using a prototypical model catalyst…
The dynamical response of metallic clusters up to $10^3$ atoms is investigated using the restricted molecular dynamics simulations scheme. Exemplarily, sodium like material is considered. Correlation functions are evaluated to investigate…
Recent predictions of absolute binding free energies of host-guest complexes in aqueous solution using electronic structure theory have been encouraging for some systems, while other systems remain problematic for others. In paper I…
In general, with the addition of solutes, the yield strength of alloys is expected to increase and this phenomenon is known as solid solution strengthening. However, reports on the ``anomalous'' softening with alloying additions are not…
We have investigated structure and properties of small metal clusters using all-electron ab initio theoretical methods based on the Hartree-Fock approximation and density functional theory, perturbation theory and compared results of our…
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 interactions between solute atoms and crystalline defects such as vacancies, dislocations, and grain boundaries play an essential role in determining physical, chemical and mechanical properties of solid-solution alloys. Here we present…
Diffusion and clustering of lattice vacancies in silicon as a function of temperature, concentration, and interaction range are investigated by Kinetic Lattice Monte Carlo simulations. It is found that higher temperatures lead to larger…
The addition of alloying elements plays an essential role in helium (He) behaviours produced by transmutation in metal alloys. Effects of solutes (Ni, Cr, Ti, P, Si, C) on the behaviours of He and He-He pair in face-centred cube (fcc) iron…
Classical molecular dynamics simulation with embedded atom method potential had been performed to investigate the surface structure and solidification morphology of aluminum nanoclusters Aln (n = 256, 604, 1220 and 2048). It is found that…
The free energy of mixing and the entropy of mixing for Cu$_{x}$Al$_{1-x}$ liquid binary alloys have been systematically investigated by using the electronic theory of metals along with the perturbation approach at a thermodynamic state…
The trapping mechanisms for hydrogen isotopes in Al-X Cu (0.0 at.% < X < 3.5 at.%) alloys were investigated using thermal desorption spectroscopy (TDS), electrical conductivity, and differential scanning calorimetry. Constant heating rate…
The existence of vacancy--impurity clusters due to quantum properties of vacancies in phase separated solid solutions of 4He in 3He is analyzed and discussed. Additional mechanism called vacancy assisted nucleation is proposed. According to…
The Heusler alloys Fe2NiZ (Z=Al, Ga, Si and Ge) have been synthesized and investigated focusing on the phase stability and the magnetic properties. The experimental and theoretical results reveal the covalent bonding originated from p-d…
Recent X-ray observations of galaxy clusters show that the distribution of intra-cluster medium (ICM) metallicity is remarkably uniform in space and time. In this paper, we analyse a large sample of simulated objects, from poor groups to…
Using ab-initio computational techniques on crystal determined clusters, we report on the similarities and differences of Al$_{50}$(C$_5$(CH$_3)_5)_{12}$, Ga$_{23}$(N(Si(CH$_3)_{3}$)$_{2}$)$_{11}$, and Au$_{102}$(SC$_7$O$_2$H$_5$)$_{44}$…