Forthcoming PhD position at L2C/Univ. Montpellier

Atomistic modelling of vibrational and structural properties of silicate glasses using ab initio and semi-empirical methods

 

We are looking for suitable candidates for a forthcoming PhD position at Laboratoire Charles Coulomb (L2C), Univ. of Montpellier, in the domain of atomistic modelling of vibrational properties of silicate glasses.

Vibrational spectroscopies, and in particular Raman scattering, provide an alternative way to probe the atomistic structure of materials, as compared to standard structural techniques. Although Raman scattering is widely used in industry, the spectral analysis remains very qualitative without the resort of numerical simulations. The ab initio approach has proven to be very efficient for the description of NMR and X-ray data, and recent results have shown that the same conclusion applies for Raman scattering[1]. In addition, preliminary results using semi-empirical calculation methods have enable us to obtain structural and vibrational data as accurate as those obtained from ab initio calculations, with a considerably reduced computational cost (10 to 50 times faster). These very promising results open the way for more reliable and accurate atomistic modeling using larger glass models The Ph.D thesis will focus on the study of the vibrational properties of a series of silicate glasses. The student will generate atomistic models using ab initio method and will calculate and decompose their vibrational spectra (Raman, IR, INS) [1]. He (she) will examine in parallel the potentialities of the semi-empirical methods in order to make possible the study of glass models 3 to 4 times larger than the ones currently accessible when using ab initio approach.. The results will be compared to experimental results, available in literature or measured using in-house spectrometers. The comparison between experiments and numerical simulations aims to provide unambiguous band assignments in terms of atomic structures and their chemistry, leading in fine to a more quantitative description of the Raman spectra.

[1] D. Kilymis, S. Ispas, B. Hehlen, S. Peuget, and J.-M. Delaye, Vibrational properties of sodosilicate glasses from first-principles calculation, Phys. Rev. B. 99, 054209 (2019).

 

Profile and required skills:

Suitable candidates would be expected to have a degree in physics, chemistry or materials science. Solid background in solid-state physics (or statistical mechanics). A basic knowledge of atomistic modelling techniques and/or quantum-chemistry calculations is a plus. Skills in programming are appreciated.

More details are available on : https://www.adum.fr/as/ed/propositionFR.pl?site=adumR

or on https://collegedoctoral.umontpellier.fr/ →Doctoral Studies→ PhD Thesis Offer, and then select “Universit. de Montpellier” for “Etablissement” and “I2S: Information, Structures et Syst.mes” for “Ecole Doctorale”.

 

Interested candidates should send a CV and at least one reference letter to Dr. Simona Ispas (This email address is being protected from spambots. You need JavaScript enabled to view it.) and submit their application on the ADUM platform (see link above).

There will be a selection process taking into account the CV, as well as an interview of the chosen students by a panel of lab’s researchers (between June 3 and June 14). For the interview, there is no need to come in Montpellier as a teleconference may be setup.

 

Important dates:

Call opening : from April 27 to May 27.

Interview : between June 3 and June 14.

Final decision : June 21