Related papers: Surface structure and solidification morphology of…
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…
This study investigates the influence of $\alpha$-cluster structures in relativistic light nuclear collisions. Using a cluster framework, I extract the characteristics of the nucleonic configurations of $^{16}$O and $^{20}$Ne as predicted…
Understanding the atomic-scale structure and dynamics of amorphous oxide surfaces is essential for interpreting their chemical reactivity, mechanical stability, and interfacial behavior, yet direct experimental characterization remains…
Al(110) has been studied for temperatures up to 900 K via ensemble density-functional molecular dynamics. The strong anharmonicity displayed by this surface results in a negative coefficient of thermal expansion, where the first interlayer…
The mechanical properties of metallic nanostructures are governed not only by topology but also by crystal symmetry and face-specific surface physics, which are typically absent from continuum topology optimization. We develop an…
Laser surface remelting of as-cast Al-Ge eutectic alloy is shown to produce ultrafine lamellar eutectic morphology with interlamellar spacing refined up to ~60 nm and composed of FCC Al solid solution and unusual AlxGey intermetallic phases…
Targeting specific technological applications requires the control of nanoparticle properties, especially the crystalline polymorph. Freezing a nanodroplet deposited on a solid substrate leads to the formation of crystalline structures. We…
We present a detailed molecular-dynamics study of the melting, freezing, and coalescence of gold nanoclusters within the framework of the embedded-atom method. Concerning melting, we find the process to first affect the surface…
In Al2O3 suspensions, depending on the experimental conditions very different microstructures can be found, comprising fluid like suspensions, a repulsive structure, and a clustered microstructure. For technical processing in ceramics, the…
We present an ab-initio study of the hybridization of localized surface plasmons in a metal nanoparticle dimer. The atomic structure, which is often neglected in theoretical studies of quantum nanoplasmonics, has a strong impact on the…
$\alpha$ cluster structure in nuclei has been long understood based on the geometrical configuration picture. By using the spatially localized Brink $\alpha$ cluster model in the generator coordinate method, it is shown that the $\alpha$…
Using the relativistic all-electron density-functional calculations on the AuN (N=2-26) in the generalized gradient approximation, combined with the guided simulated annealing, we have found that the two- to three-dimensional structural…
Using a combined quantum mechanical/classical method, we study the dynamics of deposition of small Na clusters on Ar(001) surface. We work out basic mechanisms by systematic variation of substrate activity, impact energy, cluster…
One of the most effective methods to enhance the strength of aluminum alloys involves modifying grain boundaries (GBs) through solute segregation. However, the fundamental mechanisms of solute segregation and their impacts on material…
Using the Embedded Atom Method as developed by Voter and Chen in combination with the {\it variable metric/quasi-Newton} and our own {\it Aufbau/Abbau} methods, we have identified the three most stable isomers of Au$_N$ clusters with $N$ up…
Structure and superfluid response of nanoscale size helium-four clusters enclosed in spherical cavities are studied by computer simulations. The curved surface causes the formation of well-defined concentric shells, thus imparting to the…
Using spin polarized density functional theory (DFT) based calculations, combined with ab-initio molecular dynamics simulation, we carry out a systematic investigation of the bimetallic Ni$_{13-n}$Ag$_n$ nano clusters, for all compositions.…
Using first-principles density functional calculations, we have studied the structural stability of stoichiometric as well as non-stoichiometric CdS nanoclusters at ambient pressure with diameters ranging up to about 2.5 nm. Our study…
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…
Based on BFS model and using Monte Carlo simulation we confirms the de-alloying in immiscible Au/Ni(110) system, and the critical Au coverage when de-alloying happens is also consistent with experiments. At the same time our simulation show…