Related papers: Stability mechanism of cuboctahedral clusters in U…
A comprehensive investigation on point defects and their clustering behavior in nonstoichiometric uranium dioxide UO2+x is carried out using LSDA+U method based on density functional theory. Accurate energetic information and charge…
By first-principles LSDA+U calculations, we revealed that the current physical picture of defective uranium dioxide suggested solely by neutron diffraction analysis is unsatisfactory. An understanding based on quantum theory has been…
Formation Gibbs free energy of point defects and oxygen clusters in uranium dioxide at high-pressure high-temperature conditions are calculated from first principles, using the LSDA+U approach for the electronic structure and the Debye…
To explore the formation of noncollinear magnetic configurations in materials with strongly correlated electrons, we derive a noncollinear LSDA+$U$ model involving only one parameter $U$, as opposed to the difference between the Hubbard and…
Self-defect clusters in bulk matrix might affect the thermodynamic behavior of fission gases in nuclear fuel such as uranium dioxide. With first-principles LSDA+U calculations and taking xenon as a prototype, we find that the influence of…
The freezing behavior of gold nanoclusters was studied by employing molecular dynamics simulations based on a semi-empirical embedded-atom method. Investigations of the gold nanoclusters revealed that, just after freezing, ordered…
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…
In this paper we propose a tight-binding molecular dynamics with parameters fitted to first-principles calculations on the smaller clusters and with an environment correction, to be a powerful technique for studying large transition/noble…
In this article we investigated surface of nanocrystals (NC) of uranium dioxide (UO2) using molecular dynamics (MD) under isolated (non-periodic) boundary conditions with the approximation of pair potentials and rigid ions. It is shown that…
Zirconia (ZrO2) is an important material with technological applications which are affected by point defect physics. Ab-initio calculations are performed to understand the structural and electronic properties of oxygen vacancies and…
Using first-principles density functional theory based calculations, we analyze the structural stability of small clusters of 3$d$ late transition metals. We consider the relative stability of the two structures - layer-like structure with…
We study stability and structure of quark matters as a function of density in a framework of molecular dynamics (MD). Using appropriate effective interactions and the frictional cooling method, we search for the minimum energy of the…
Recently low-temperature structural transition has been reported for complex cubic compounds Cd6M (M=Ca, Yb, Y, rare earth) and it is believed that the transition is due to orientational ordering of an atomic shell in the icosahedral…
We investigate the properties of clusters formed from two connected $\mathrm{Ge_{m}}$ cage-like clusters, such as experimentally synthesized $\mathrm{Au_3Ge_{18}^{5-}}$, using first-principles DFT methods. We focus particularly on…
By applying a genetic algorithm in a cascade approach of increasing accuracy, we calculate the composition and structure of MgMOx clusters at realistic temperatures and oxygen pressures. The stable and metastable systems are identified by…
We report on the structure and adsorption properties of Pd$_n$ ($n=1-4$) clusters supported on the rutile TiO$_2$ (110) surfaces with the possible presence of a surface oxygen vacancy or a subsurface Ti-interstitial atom. As predicted by…
The structural behavior of UO2 under high pressure up to 300GPa has been studied by first-principles calculations with LSDA+U approximation. The results show that a pressure-induced structural transition to the cotunnite-type (orthorhombic…
We investigate the thermodynamical stability of low-density isospin-symmetric nuclear matter at finite temperature, explicitly including light clusters as degrees of freedom. Within a generalized mean-field framework, we compute the…
The phase diagram of model anisotropic particles with four attractive patches in a tetrahedral arrangement has been computed at two different values for the range of the potential, with the aim of investigating the conditions under which a…
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…