We cordially invite you to participate in
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Origin of surface segregation in LiCoO2: A DFT+U study
A Boev, M Arsentev, S Fedotov, A Abakumov, D Aksyonov
To explain the behavior of commercially important doping elements, such as Mg, Al, Ti, V, Cr, Mn, Fe, and Ni, we performed a DFT study of their segregation at the (104) low-energy surface of LiCoO2. By careful control of local oxidation states and magnetic moments of surface atoms, we find their most stable configurations. We discover that all elements, except Al and Cr, are prone to segregation that is primarily driven by the surface energies' difference between the host and solute lattices, which is explained through crystal-field stabilization energies. An additional contribution to segregation is caused by the elastic energy penalty to the ionic size mismatch effect. Finally, we rationalize the available experimental results and provide several predictions of highly segregating and nonsegregating dopants.
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On April 18th two of our bachelor students participated at the XVI International Scientific and Practical Conference Education and Science for Sustainable Development at section «Materials for energy production, conversion and storage». Marina Titarenko gave her talk on "Designing Fluorinated Electrolytes for Lithium-Metal Batteries". Nurlan Zhanabayev delivered a presentation titled "Computational Study of Point Defects in Metallic Lithium: Implementation of Solid-State Lithium-Ion Batteries".
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Designing a 3D framework NaVOPO4 as a high-power, low-strain and long-life positive electrode material for Na-ion batteries
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Fermi Arcs Conductivity of Weyl and Dirac Semimetals
Sergey Savrasov
We invite you to participate in our Computational Materials Science seminar. Sergey Savrasov will give a talk about the condutivity of Weyl and Dirac semimetals. The meeting will be held on March 21st at 11 a.m. (Msk) in online format.
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