Related papers: Multiphase density functional theory parameterizat…
Silver is a key tracer of the weak r-process in late-type stars. However, when the assumption of local thermodynamic equilibrium (LTE) needs to be relaxed, accurate abundance determinations become even more sensitive to complete sets of…
We investigated the complete thermodynamic cycle of aluminium nanoparticles through classical molecular dynamics simulations, spanning a wide size range from 200 atoms to 11000 atoms. The aluminium-aluminium interactions are modelled using…
A combination of experimental and numerical calculations on metallic silver and platinum nanoparticles deposited on silica substrates is presented, with a focus on the metal-substrate interactions. Experimentally, the nanoparticles are…
A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…
The thermodynamic properties of {\alpha}-Al and other phases (GP zones, {\theta}'', {\theta}' and {\theta}) in the Al-rich part of the Al-Cu system have been obtained by means of the cluster expansion formalism in combination with…
It is a long-time pursuit of computations with \emph{ab initio} precision of thermal contributions to phase behaviors of condensed matters under extreme conditions. In this work, the pressure induced structural phase transitions of…
We have investigated the temperature-dependent morphology and composition changes occurring during a controlled self-assembling of thin Au film on the Gallium arsenide (001) surface utilizing electron microscopy at nano and atomic levels.…
Are quasicrystals stable or metastable? Density functional theory (DFT) is often used to evaluate thermodynamic stability, but quasicrystals are long-range aperiodic and their energies cannot be calculated using conventional ab initio…
QCDFT is a multiscale modeling approach that can simulate multi-million atoms effectively via density functional theory (DFT). The method is based on the framework of quasicontinuum (QC) approach with DFT as its sole energetics formulation.…
We consider a system of particles interacting via a purely repulsive, soft-core potential recently introduced to model effective pair interactions between dendrimers, which is expected to lead to the formation of crystals with multiple…
In the present work, the atomic and the electronic structures of Au3N, AuN and AuN2 are investigated using first-principles density-functional theory (DFT). We studied cohesive energy vs. volume data for a wide range of possible structures…
A recent experiment has reported that body-centered cubic (bcc)-structured Ag is realized by bending face-centered cubic (fcc)-structured Ag nanowires [S. Sun {\it et al}., Phys. Rev. Lett. {\bf 128}, 015701 (2022)]. However, the bcc phase…
In this work, a multiscale approach based on phase field was developed to simulate the microstructure's evolution under irradiation in binary systems, from atomic to microstructural scale. For that purpose, an efficient numerical scheme was…
A binary embedded-atom method (EAM) potential is optimized for Cu on Ag(111) by fitting to ab initio data. The fitting database consists of DFT calculations of Cu monomers and dimers on Ag(111), specifically their relative energies, adatom…
Gold-silica hybrids are appealing in different fields of applications like catalysis, sensors, drug delivery, and biotechnology. In most cases, the morphology and distribution of the hetero-units play significant roles in their functional…
An embedded-domain phase-field formalism is used for studying phase transformation pathways in bimetallic nanoparticles (BNPs). Competition of bulk and surface-directed spinodal decomposition processes and their interplay with capillarity…
This paper provides new insights concerning the simulation of plasmon driven chemical reactions using real-time TDDFT based on the tight-binding electronic structure code DFTB+, with applications to the dissociation of H$_2$ on octahedral…
We present structure calculations of neutral and singly ionized Mg clusters of up to 30 atoms, as well as Na clusters of up to 10 atoms. The calculations have been performed using density functional theory (DFT) within the local…
In order to control and tailor the properties of nanodots, it is essential to separate the effects of quantum confinement from those due to the surface, and to gain insight into the influence of preparation conditions on the dot physical…
Density functional molecular dynamics simulations have been carried out to understand the finite temperature behavior of Au$_{19}$ and Au$_{20}$ clusters. Au$_{20}$ has been reported to be a unique molecule having tetrahedral geometry, a…