Related papers: General segregation and chemical ordering in bimet…
Hybridization of atomic orbitals is a widely appreciated phenomenon whose impact on the structure and properties of, for example, organic molecules is well-established. Here, we demonstrate that hybridization also dramatically impacts the…
Characterization of the binary fractions in star clusters is of fundamental importance for many fields in astrophysics. Observations indicate that the majority of stars are found in binary systems, while most stars with masses greater than…
The structural and magnetic properties of Co$_{18-m}$Cu$_m$ ($0\leq m\leq 18$) clusters are investigated with a genetic algorithm and a $spd$-band model Hamiltonian in the unrestricted Hartree-Hock approximation respectively. In general, Cu…
We propose to identify the new "intermediate" morphology in subsaturation nuclear matter observed in a recent quantum molecular dynamics simulation with the ordered bicontinuous double-diamond structure known in block copolymers. We…
This work explores the enhancement of ionization clusters around a gold nanoparticle (NP), indicative of the induction of DNA lesions, a potential trigger for cell-death. Monte Carlo track structure simulations were performed to determine…
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…
The stability and structures of Titanium-doped Gold clusters AunTi (n=2-16) are studied under the relativistic all-electron density-functional calculations. It is found that the most stable structures of AunTi clusters with n=2-7 are…
Results of a theoretical study of the electronic properties of (Si)Ge and (Ge)Si core/shell nanoparticles, homogeneous SiGe clusters, and Ge$|$Si clusters with an interphase separating the Si and Ge atoms are presented. In general, (Si)Ge…
The simple alkali metal Na, that crystallizes in a body-centred cubic structure at ambient pressure, exhibits a wealth of complex phases at extreme conditions as found by experimental studies. The analysis of the mechanism of stabilization…
The ground-state electronic, structural, and magnetic properties of small silver clusters, Ag$_n$ (2$\le$n$\le$22), have been studied using a linear combination of atomic Gaussian-type orbitals within the density functional theory. The…
It has been known that even though two elemental metals, $X$ and $Y$, are immiscible, they can form alloys on surfaces of other metal $Z$. In order to understand such surface alloying of immiscible metals, we study the energetic stability…
Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…
A novel nonparametric clustering algorithm is proposed using the interpoint distances between the members of the data to reveal the inherent clustering structure existing in the given set of data, where we apply the classical nonparametric…
The nanostructure and the carbon distribution in a pearlitic steel processed by torsion under high pressure was investigated by three-dimensional atom probe. In the early stage of deformation (shear strain of 62), off-stoichiometry…
Rajasekharan and Girgis reported that binary systems with intermetallic compounds of a particular crystal structure form a straight line on a map using Miedema parameters. In this paper, the universality of that observation is examined.…
We present several ordering mechanisms in diblock copolymers. For temperatures above the order-disorder temperature and in the weak segregation regime, a linear response theory is presented which gives the polymer density in the vicinity of…
Our understanding of multiple populations in globular clusters (GCs) largely comes from photometry and spectroscopy: appropriate photometric diagrams can disentangle first and second populations (1P and 2P)-1P having chemical signatures…
We present a new approach for the generation of stable structures of nanoclusters using deep learning methods. Our method consists in constructing an artificial potential energy surface, with local minima corresponding to the most stable…
Solute segregation plays an important role in formation of long-period stacking ordered (LPSO) structure in Mg-M-RE (M: Zn, Ni etc., RE: Y, Gd, etc.) alloy systems. In this work, the planar segregation in Mg-Al-Gd alloy is characterized by…
We study why gold forms planar and cage-like clusters while copper and silver do not. We use density functional theory and norm-conserving pseudo-potentials with and without a scalar relativistic component. For the exchange-correlation…