相关论文: Thermal vacancy formation energies of random solid…
We present a computational study on the topology, energetics and structural deformations for a large number of experimentally observed defect configurations in graphene. We find that both the number of lost hexagonal carbon rings and…
Accurate prediction of vacancy migration energy barriers, $\Delta E_a$, in multi-component alloys is extremely challenging yet critical for the development of diffusional transformation kinetics needed to model alloy behavior in many…
Neutron powder diffraction studies of the crystal and magnetic structures of the magnetocaloric compound Mn1.1Fe0.9(P0.8Ge0.2) have been carried out as a function of temperature, applied magnetic field, and pressure. The data reveal that…
We show that for a detector rotating in a random classical zero-point electromagnetic or massless scalar field at T=0 thermal effects exist. The rotating reference system is constructed as an infinite set of Frenet-Seret tetrads defined so…
The effect of finite temperature $T$ and finite strain rate $\dot\gamma$ on the statistical physics of plastic deformations in amorphous solids made of $N$ particles is investigated. We recognize three regimes of temperature where the…
The influence of the electric field and electric current on the behavior of oxygen vacancies (VOs) in TiO2 anatase was investigated with Scanning Tunneling Microscopy (STM). At the anatase (101) surface VOs are not stable; they migrate into…
We have used a realistic nuclear potential, AV18, and a many body technique, the lowest order constraint variational (LOCV) approach, to calculate the properties of hot magnetized nuclear matter. By investigating the free energy, spin…
Several factors may be responsible for disorder and frustration in a magnetic nanoparticle, including atomic vacancies on the surface and inside, impurity atoms, long-range magnetic exchange coupling, etc. We use Monte-Carlo simulations…
In applying Vibration-Transit (V-T) theory of liquid dynamics to the thermodynamic properties of monatomic liquids, the point has been reached where an improved model is needed for the small (approx. 10%) transit contribution. Toward this…
Compositional effects in NaK alloy clusters have been studied using bond order length strength notation and density functional theory calculations. The results reveal binding energy shifts of the NaK alloy clusters under different elemental…
Vacancy is known to play a critical role in solid state diffusion and determine many properties of the materials. We report a proof-of-principle result on Mn in the role of tuning vacancy diffusion by an anomalous Friedel Oscillations…
The electron vacuum fluctuations measured by $\cond$ do not vanish in an externally applied electric field $\calE$. For an exactly constant field, that is for vacuum fluctuations in presence of a constant accelerating force, we show that…
Point defects dictate the properties of many functional materials. The standard approach to modelling the thermodynamics of defects relies on a static description, where the change in Gibbs free energy is approximated by the internal…
Enhanced conductivity at ferroelectric domain walls in BiFeO$_3$ has been widely observed, yet the microscopic origins of this effect, including electronic contributions from domain-wall defects, are incompletely understood at the atomistic…
We investigate temperature effects in a Fermi gas with imbalanced spin populations. From the general expression of the thermal gap equation we find, in {\it weak coupling limit}, an analytical expression for the transition temperature $T_c$…
We report on the impact of magnetoelastic coupling on the magnetocaloric properties of LaFe$_{11.4}$Si$_{1.6}$H$_{1.6}$ in terms of the vibrational density of states, which we determined with $^{57}$Fe nuclear resonant inelastic X-ray…
The atomic structure, energy of formation, and electronic states of vacancies in H-passivated Ge nanocrystals are studied by density functional theory (DFT) methods. The competition between quantum self-purification and the free surface…
The equations describing the VFEL lasing in case of an electron beam moving either in a split of a diffraction grating or in a vacuum waveguide containing a diffraction grating (vacuum VFEL) have been obtained. The dispersion equation…
We show that the total kinetic energy (TKE) of nuclei after the spontaneous fission of $^{258}$Fm can be well reproduced using simple assumptions on the quantum collective phase-space explored by the nucleus after passing the fission…
Using an ab initio approach, we explore the stability of small vacancy and vacancy-chromium clusters in dilute body-centred cubic Fe-Cr alloys. To explain experimental observations described in C.D. Hardie et al., J. Nucl. Mater. 439, 33…