Zobrazeno 1 - 10
of 31
pro vyhledávání: '"Marina V. Koudriachova"'
Autor:
Marina V. Koudriachova
Publikováno v:
Defect and Diffusion Forum. :1085-1090
On the basis of advanced computer simulations a relationship between the structure and the phase behaviour of Li-intercalated titanates is established. The relationship is based on the charge transfer occurring upon intercalation and strong coupling
Monte Carlo calculations of the free energy of ice-like structures using the self-referential method
Publikováno v:
Molecular Simulation. 37:284-292
The self-referential method is a recently developed technique to compute the free energy of molecular crystals. In this paper, the method is extended to systems composed of nonlinear rigid molecules and applied to obtain the Helmholtz free energy of
Autor:
Marina V. Koudriachova
Publikováno v:
Journal of Nano Research. 11:159-164
The origin of enhanced intercalation of Li-ions into TiO2-B is being examined using first principles density functional calculations. Using advanced simulation techniques, we built a comprehensive description of Li-intercalation into TiO2-B and demon
Autor:
Mohamed Matar, Marina V. Koudriachova
Publikováno v:
ECS Transactions. 16:63-68
Ab initio calculations were applied to study Li-intercalation properties of brookite-structured titanium dioxide. This material shows a striking increase in Li-uptake upon decrease of the particle size, from negligible intercalation in the polycrysta
Autor:
Marina V. Koudriachova
Publikováno v:
ECS Transactions. 16:69-74
Using density functional calculations the electronic mechanism which underlies the phase transformation upon Li-insertion in Li0.5TiO2-spinel has been identified. It is shown that the strong coupling between structural and electronic degrees of freed
Autor:
Marina V. Koudriachova
Publikováno v:
Journal of Solid State Electrochemistry. 14:549-553
First principles calculations of Li insertion in a variety of titanate structures have revealed a common mechanism underlying the intercalation behavior of these materials. The mechanism is based on the accommodation of the electron density donated u
Publikováno v:
Solid State Ionics. 175:829-834
Li-insertion into rutile and anatase structured TiO2 has been studied using first principles calculations. It has been show that intercalation behaviour and its temperature dependence cannot be explained by thermodynamics alone. The absence of insert
Publikováno v:
Chemical Physics Letters. 371:150-156
A new phase of Li-intercalated rutile-structured titania, LixTiO2 for x=0.75, is predicted on the basis of first principles calculations. The existence of this phase has been noted in X-ray diffraction measurements but its structure has not previousl
Publikováno v:
Solid State Ionics. 157:35-38
Ab initio calculations of lithium diffusion into titanium dioxide in the form of rutile are presented. An analysis of the site preference for intercalation and diffusion pathways of Li-ions is performed. The expansion of the host structure on Li-inse
Publikováno v:
Solid State Ionics. :189-194
Ab initio calculations of lithium intercalation into rutile- and anatase structured titanium dioxide are presented. An analysis of self-ordering at different depths of discharge is performed. The open circuit voltage profile is calculated. It reprodu