A. Bouzid

works on

computational materials 1 octahedral tilting 1 perovskite oxides 1 structural modeling 1 symmetry breaking 1

From the 1 of 5 linked papers with an AI index.

collaborators

5 papers

cond-mat.mtrl-sci2026

Ordered-to-disordered transfer learning with graph neural networks for formation-energy and HOMO-LUMO gap prediction in high-entropy perovskite oxides

Panupol Untarabut, Narjes Jomaa, Sylvian Cadars +4

High-entropy perovskite oxides (HEPOs) represent a chemically complex class of materials with promising functional properties, yet their vast compositional space and, chemical/stru…

cond-mat.mtrl-sci2026

Mapping the influence of symmetry breaking in structure-property relationships of ABO $_{3}$ perovskites

Panupol Untarabut, Sylvian Cadars, Fabien Pascale +5

The paper introduces an efficient computational framework to generate and explore composition‑dependent structural models of ABO₃ perovskites across low‑ and high‑symmetry phases,…

cond-mat.mtrl-sci2026

Modeling phase separation in polymer-derived silicon carbonitride ceramics through extended machine learning molecular dynamics

Fabien Mortier, Sylvian Cadars, Olivier Masson +5

Polymer-derived ceramics combine the thermal stability of ceramics with the versatile properties of carbon domains, but modeling their atomic-scale evolution during processing rema…

cond-mat.mtrl-sci2025

Ab-initio study of structural, vibrational and non-linear optical properties of (TiO2)-(Tl2O)-(TeO2) glasses

Raghvender Raghvender, Assil Bouzid, Evgenii M. Roginskii +4

This paper reports on a systematic first-principles molecular dynamics investigation of binary (TlO $_{0.5}$ ) $_{y}$ -(TeO $_{2}$ ) $_{1 - y}$ and ternary $(T i O$ _{2} $)$ _{x} $- (T l O$ _{0.5} $)$ _{…

cond-mat.mtrl-sci2025

Atomic scale structure and dynamical properties of (TeO $_{2}$ ) $_{1 - x}$ -(Na $_{2}$ O) $_{x}$ glasses through first-principles modeling and XRD measurements

Firas Shuaib, Assil Bouzid, Remi Piotrowski +10

We resort to first-principles molecular dynamics, in synergy with experiments, to study structural evolution and Na $^{+}$ cation diffusion inside (TeO $_{2}$ ) $_{1 - x}$ -(Na $_{2}$ O) $_{x}$ (x…

Ordered-to-disordered transfer learning with graph neural networks for formation-energy and HOMO-LUMO gap prediction in high-entropy perovskite oxides

Mapping the influence of symmetry breaking in structure-property relationships of ABO3​ perovskites

Modeling phase separation in polymer-derived silicon carbonitride ceramics through extended machine learning molecular dynamics

Ab-initio study of structural, vibrational and non-linear optical properties of (TiO2)-(Tl2O)-(TeO2) glasses

Atomic scale structure and dynamical properties of (TeO2​)1−x​-(Na2​O)x​ glasses through first-principles modeling and XRD measurements

Mapping the influence of symmetry breaking in structure-property relationships of ABO $_{3}$ perovskites

Atomic scale structure and dynamical properties of (TeO $_{2}$ ) $_{1 - x}$ -(Na $_{2}$ O) $_{x}$ glasses through first-principles modeling and XRD measurements