Related papers: Solute-Vacancy Clustering in Aluminum
We have studied and resolved occupancy correlations in the existing average structure model of the complex metallic alloy xi'-Al-Pd-Mn [Boudard et al., Phil. Mag. A, 74, 939 (1996)], which has approximately 320 atoms in the unit cell and…
The structure and transport properties of SiO2-Al2O3 melts containing 13 mol% and 47 mol% Al2O3 are investigated by means of large scale molecular dynamics computer simulations. The interactions between the atoms are modelled by a pair…
Recent studies of concentrated solid solutions have highlighted the role of varied solute interactions in the determination of a wide variety of mesoscale properties. These solute interactions emerge as spatial fluctuations in potential…
While photodissociation of molecular systems has been extensively studied, the photoinduced formation of chemical bonds remains largely unexplored. Especially for larger aggregates, the electronic and nuclear dynamics involved in the…
A multiple scattering formulation for the electromigration wind force on atoms in dilute alloys is developed. The theory describes electromigration via a vacancy mechanism. The method is used to calculate the wind valence for…
We present a comprehensive a priori error analysis of a practical energy based atomistic/continuum coupling method (Shapeev, arXiv:1010.0512) in two dimensions, for finite-range pair-potential interactions, in the presence of vacancy…
Impurity diffusion coefficients are entirely obtained from a low cost classical molecular statics technique (CMST). In particular, we show how CMST is appropriate in order to describe the impurity diffusion behavior mediated by a vacancy…
Vacancy mechanism plays a dominant role in the atomic migration when a close-packed disordered alloy undergoes ordering transition. However, the calculation of thermal vacancy formation energies (VFEs) of random solid solutions is usually…
The classic metallurgical systems -- noble metal alloys -- that have formed the benchmark for various alloy theories, are revisited. First-principles fully relaxed general potential LAPW total energies of a few ordered structures are used…
Improving the high-temperature performance and low-temperature plasticity of tantalum (Ta) alloys is a significant scientific challenge. We employed first-principles calculations to study the interaction between screw dislocations and…
We present a systematic study of the geometries, energetics, electronic structure and bonding in various Al-Li clusters viz. AlnLin ($n$=1-11), Al$_2^-$, Al$_2^{2-}$, Al$_2$Li, Al$_2$Li$^-$, and Al6Li8 using Born-Oppenheimer molecular…
We study the carbon-dope aluminum clusters by using time-of-flight mass spectrum experiments and {\em ab initio} calculations. Mass abundance distributions are obtained for anionic aluminum and aluminum-carbon mixed clusters. Besides the…
An Al-11.3Li-0.11Sc (at. %) alloy was double-aged to induce first alpha'-Al3Sc and then delta'-Al3Li precipitates. Atom-probe tomography revealed both single-phase delta'-precipitates and core-shell alpha'/delta'-precipitates (with…
I report systematic first-principle calculations of the quaternary Heusler alloys like Co$_2$[Cr$_{1-x}$Mn$_x$]Al, Co$_2$Mn[Al$_{1-x}$Sn$_x$] and [Fe$_{1-x}$Co$_x$]$_2$MnAl. I show that when the two limiting cases (x=0 or 1) correspond to a…
Dynamical information along with survey data on metallicity and in some cases age have been used recently by some authors to search for candidates of stars that were born in the cluster where the Sun formed. We have acquired high…
Finding a suitable material for hydrogen storage at ambient atmospheric conditions is challenging for material scientists and chemists. In this work, using a first principles based cluster expansion approach, the hydrogen storage capacity…
Motivated by experimental hints for supersolidity in Helium-4, we perform Monte Carlo simulations of vacancies and interstitials in a classical two-and three-dimensional Lennard-Jones solid. We confirm a strong binding energy of vacancies…
The composition and site occupancy of Mg within ordered {\delta} precipitates in a model Al Mg Li alloy have been characterized by atom probe microscopy and first-principles simulations. The concentration in the precipitates is found to be…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
Two types of solute-solute interactions are investigated in this work. Quadrupole interactions caused by nearby Ag-solute atoms were measured at nuclei of 111In/Cd solute probe atoms in the binary compound GdAl2 using the method of…