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Lydie Louis took Western Europe by storm this August

winning the best poster prize at the — prestigious and selective! — Paris International School on Advanced Computational Materials Science (PISACMS) for her work on epitaxial phases of Ruddlesden-Popper-type Ba2ZrO4. See proof below and read the new article about this and other Lydie’s accomplishments at UConn MSE department web page.


BiFeO3 paper in collaboration with the group of Prof. Paul Evans

is now out in Advanced Electronic Materials. Our group contribution was delivered by Krishna together with William Parker, plus a little help by Lukasz (who was an undergraduate student at the time) and Lydie. Here is the link to the paper:

Nanosecond Phase Transition Dynamics in Compressively Strained Epitaxial BiFeO3


Serge and John Mangeri visit Argonne National Lab in the summer

This summer, John Mangeri participated in the highly selective Givens Associates program conducted by the Mathematics and Computer Science division at Argonne, working on the Ferret code development for more than two months. John’s main goal was to implement and test coupling among the polar, elastic and electrostatic degrees of freedom. This is now done, as shown in the picture below, which depicts an (exaggerated) elastic distortion in a 60 x 60 nm PbTiO3 plate with in-plane polar domains. Serge joined John at Argonne for a few weeks, providing mostly cheerleading support for the project.


Group receives funding from Pfizer Inc on In Silico Solid Form Design

In collaboration with Prof. RamprasadĀ  (UConn MSE) and a group of Pfizer colleagues we have received funding from Pfizer Inc. to study crystallizability of molecular materials.

A paper on modeling PVDF with classical MD accepted to Journal of Materials Chemistry C

This paper titled “Temperature dependent structural, elastic, and polar properties of ferroelectric polyvinylidene fluoride (PVDF) and trifluoroethylene (TrFE) copolymers” is coauthored by UConn natives only: Fu-Chang Sun, Avinash Dongare, Alex Asandei, S. Pamir Alpay and Serge Nakhmanson. structure



John’s paper on finite element modeling of core-shell nanoparticles soon to appear in Phys. Rev. Applied

A paper by John Mangeri, Serge Nakhmanson and our collaborators Olle Heinonen (Argonne) and Dima Karpeyev (UChicago) entitled “Elastic and surface strain influence on optical properties of semiconducting core-shell nanoparticles” was recently accepted to Phys. Rev. Applied. A teaser image for this paper is shown on the right. teaser_image


John Mangeri passes his PhD candidacy test

On May 14th John successfully passed his last (oral) examination for the PhD candidacy at the Physics department. Big congratulations to John.

Lydie Louis to participate in the Summer Computational school in Paris

Lydie has been selected to participate in Paris International School on Advanced Computational Materials Science (PISACMS2015) — a week long affair that will take place at Sorbonne in August of 2015. The school will cover a broad range of computational techniques from classical molecular dynamics to quantum Monte-Carlo. Congratulations to Lydie!

John Mangeri receives a Givens fellowship to visit Argonne in the summer

John has received the Givens Associate Program appointment at the Mathematics and Computer Science Division of Argonne National Lab to continue his work on the Ferret code that is developed by our group and ANL collaborators to conduct mesoscale level simulations of ferroic materials and nanostructures. Congratulations to John!

A paper describing the properties of layered Barium Zirconate out in Phys Rev B

Structural, vibrational, and dielectric properties of Ruddlesden-Popper Ba2ZrO4 from first principles, by Lydie Louis and Serge Nakhmanson. The picture below shows a tentative sequence of Ba2ZrO4 epitaxial phases — determined by evaluating the behavior of low-frequency vibrational modes — depending on the changing biaxial strain Īµs.