density functional theory

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Exceptionally high saturation magnetisation in Eu-doped magnetite stabilised by spin–orbit interaction

Unusual ferrimagnetic ground state in rhenium ferrite

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https://doi.org/10.1140/epjb/s10051-021-00272-y

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Our latest article “Quantum and classical molecular dynamics simulations of shocked polyurea and polyurethane” is available freely for 50 days from this URL: https://authors.elsevier.com/a/1eJem3In-urdzV

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Abstract

We calculate bending moduli along the principal directions for forty-four select atomic monolayers using ab initio density functional theory (DFT). Specifically, considering representative materials from each of Groups IV, III–V, V monolayers, Group IV monochalcogenides, transition metal trichalcogenides, transition metal dichalcogenides and Group III monochalcogenides, we utilize the recently developed Cyclic DFT method to calculate the bending moduli in the practically relevant but previously intractable low-curvature limit.

Dear fellow mechanicians,

I wanted to share our recent paper in Large scale ab-initio simulations of dislocations. A link with free access is provided. 

https://authors.elsevier.com/a/1aRRW508Hm3Z7

https://www.sciencedirect.com/science/article/pii/S0021999120300231?dgci...

https://arxiv.org/pdf/1907.02604.pdf

https://aip.scitation.org/doi/10.1063/1.5115282

Abstract

Dear Colleagues,

   Utilizing van der Waals Slippery Interfaces to Enhance the Electrochemical Stability of Silicon Film Anodes in Lithium-Ion Batteries

    ACS Applied Materials & Interfaces [ PDF ]

 Amorphous germanium as a promising anode material for sodium ion batteries: a first principle study

 Journal of Materials Science [ PDF ]

Effects of Cu, Mn, Al, Ti, Mo on generalized stacking fault energies, Rice-criterion ductilities, and twinabilities of CoCrFeNi-based face-centered cubic high entropy alloys were investigated using density functional theory calculations. The calculated barrier energies and twinnabilities revealed that the addition of Ti or Mo increased the tendency of dislocation glide and deformation twinning, while addition of Mn, Cu and relatively high amount of Al facilitated dislocation gliding and martensitic transformation. Low amount of Al resulted in only dislocation gliding.

 * This is a new open position * 

Please see the attached pdf below for detailed discussion. 

Abstract

Article published in Journal of the Mechanics and Physics of Solids

Dear Colleagues,

I wish to share with you our recent article on "Higher-order adaptive finite-element method for Kohn-Sham density functional theory", which will soon appear in the Journal of Computational Physics. Below is the abstract and attached is a preprint of the article.

P. Motamarri, N.R. Nowak, K. Leiter, J. Knap, V. Gavini, Higher-order adaptive finite-element methods for Kohn-Sham density functional theory, J. Comp. Phys. 253, 308-343 (2013).