Browsing Modelling and Simulation in Life and Materials Sciences by Author "Carrasco, J."
Now showing items 1-6 of 6
-
Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials
Lozano, A.; Escribano, B.; Akhmatskaya, E.
; Carrasco, J. (2017-01-01)
Computational-driven materials discovery requires efficient and accurate methods. Density functional theory (DFT) meets these two requirements for many classes of materials. However, DFT-based methods have limitations. One ... -
Atomistic Insight into Ion Transport and Conductivity in Ga/Al-Substituted Li$_7$La$_3$Zr$_2$O$_{12}$ Solid Electrolytes
García Daza, F.A.; Bonilla, M.R.; Llordés, A.; Carrasco, J.; Akhmatskaya, E. (2018-01-09)
Garnet-structured Li$_{7}$La$_{3}$Zr$_{2}$O$_{12}$ is a promising solid electrolyte for next-generation solid-state Li batteries. However, sufficiently fast Li-ion mobility required for battery applications only emerges ... -
Enhancing sampling in atomistic simulations of solid state materials for batteries: a focus on olivine NaFePO$_4$
Escribano, B.; Lozano, A.; Radivojevic, T.; Fernández-Pendás, M.; Carrasco, J.; Akhmatskaya, E. (2017-03-07)
The study of ion transport in electrochemically active materials for energy storage systems requires simulations on quantum-, atomistic- and meso-scales. The methods accessing these scales not only have to be effective but ... -
Exploring Li-ion conductivity in cubic, tetragonal and mixed-phase Al-substituted Li7La3Zr2O12 using atomistic simulations and effective medium theory
Bonilla, M.R.; García Daza, F.A.; Carrasco, J.; Akhmatskaya, E. (2019-08-15)
Garnet Li7La3Zr2O12 (LLZO) is a promising solid electrolyte candidate for solid-state Li-ion batteries, but at room temperature it crystallizes in a poorly Li-ion conductive tetragonal phase. To this end, partial substitution ... -
On the interfacial lithium dynamics in Li7La3Zr2O12:poly(ethylene oxide) (LiTFSI) composite polymer-ceramic solid electrolytes under strong polymer phase confinement
Rincón, M.; García, F.; Cortés, H.E.; Carrasco, J.; Akhmatskaya, E. (2022-05-27)
A better molecular-level understanding of Li+ diffusion through ceramic/polymer interfaces is key to designing high-performance composite solid-state electrolytes for all-solid-state batteries. By considering as a case ... -
Revealing the Mechanism of Sodium Diffusion in NaxFePO4 Using an Improved Force Field
Bonilla, M.R.; Lozano, A.; Escribano, B.; Carrasco, J.; Akhmatskaya, E. (2018-04-02)
Olivine NaFePO4 is a promising cathode material for Na-ion batteries. Intermediate phases such as Na0.66FePO4 govern phase stability during intercalation-deintercalation processes, yet little is known about Na+ diffusion ...