相关论文: Ab initio calculations for void swelling bias in $…
The defect relaxation volumes obtained from density-functional theory (DFT) calculations of charged vacancies and interstitials are much larger than their neutral counterparts, seemingly unphysically large. In this work, we investigate the…
The influence of vacancies and interstitial atoms on magnetism in Pu has been considered in frames of the Density Functional Theory (DFT). The relaxation of crystal structure arising due to different types of defects was calculated using…
(Pu) has an unusually rich phase diagram that includes seven distinct solid state phases and an unusually large 25% collapse in volume from its delta phase to its low temperature alpha phase via a series of structural transitions. Despite…
Metastable aluminum-alloyed $\delta$-plutonium shrinks rapidly and pure $\alpha$-plutonium swells rapidly at 4 K. At ambient temperature alloyed $\delta$-plutonium swells about $10^{-3}$ as fast as it shrinks at 4 K, but its bulk density…
Plutonium (Pu), in which the 5$f$ valence electrons always wander the boundary between localized and itinerant states, exhibits quite complex crystal structures and unprecedentedly anomalous properties with respect to temperature and…
An understanding of the phase diagram of elemental plutonium (Pu) must include both the effects of the strong directional bonding and the high density of states of the Pu 5f electrons, as well as how that bonding weakens under the influence…
We have carried out a comparative study of the electronic specific heat and electronic structure of $\alpha$ and $\delta$-plutonium using dynmical mean field theory (DMFT). We use the perturbative T-matrix and fluctuating exchange (T-matrix…
We compare the trends on the strength of electronic correlations across the different phases of elemental Pu focusing on its site and orbital dependence, using a combination of density functional theory (DFT) and dynamical mean field theory…
In this work, the spallation processes in the ductile metals are systematically discussed in theory. By employing the phase transition theory and non-equilibrium transport theory, the spallation processes of ductile metals under dynamic…
Recently, the successful synthesis of the pentagonal form of PdTe$_{2}$ monolayer (\emph{p}-PdTe$_{2}$) was reported [Liu~\emph{et al.}, Nature Materials \textbf{23}, 1339 (2024)]. In this work, we present an extensive first-principles…
Voids are one of the many material defects present at the microscopic length scale. They are primarily responsible for the formation of cracks and hence contribute to ductile fracture. Circular voids tend to deform into elliptical voids…
Point defects play a crucial role in crystalline materials as they do not only impact the thermodynamic properties but are also central to kinetic processes. While they are necessary in thermodynamic equilibrium spontaneous defect formation…
The density functional theory (DFT) is used in a study of point defects on both UN (001) surface and sub-surface layers. We compare results for slabs of different thicknesses (both perfect and containing nitrogen or uranium vacancies) with…
We suggest a model for the magnetic dynamics of - plutonium and its alloys in order to show that the dynamical fluctuations of the magnetization density, or spin fluctuations, may be responsible for the anomalies of their observed thermal…
In this paper we propose a new pseudo-phase crystal structure, based on an orthorhombic distortion of the diamond structure, for the ground-state $\alpha$-phase of plutonium. Electronic-structure calculations in the generalized-gradient…
It is now widely recognized that surface and interfacial defects exhibit distinct behavior compared to bulk defects in metal halide perovskites. However, the transition from bulk to surface behavior and the spatial extent of the surface's…
Slow crack propagation in ductile, and in certain brittle materials, appears to take place via the nucleation of voids ahead of the crack tip due to plastic yields, followed by the coalescence of these voids. Post mortem analysis of the…
We investigate the electronic structure of the highly anisotropic $\beta$ phase of metallic plutonium, within the combination of density functional theory (DFT) and dynamical mean field theory (DMFT). Its crystal structure gives rise to…
One of the most challenging problems in understanding the structural phase transformations in Pu is to determine the energetically favored, continuous atomic pathways from one crystal symmetry to another. This problem involves enumerating…
The surface freezing and surface melting transitions exhibited by a model two-dimensional soft matter system is studied. The behaviour when confined within a wedge is also considered. The system consists of particles interacting via a soft…