Unraveling the atomic structure of Ge-rich sulfide glasses

Bytchkov, Aleksei; Cuello, G.J.; Kohara, Shinji; Benmore, C. J.; Price, David L.; Бычков, Е.

doi:10.1039/c3cp50536g

Cited by 48 publications

(66 citation statements)

References 43 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…g-GeS 2 (b) and g-GeS 2 (s) show very similar Ge-S bond lengths (2.20Å). These values are in agreement with the experimental Ge-S bond length for g-GeS 2 (b) (2.20-2.23Å) [68,69]. Overall, the shape of the pair correlation functions for g-GeS 2 (b) and g-GeS 2 (s) are similar.…”

Section: A Pair Correlation Functionssupporting

confidence: 79%

Surface of glassyGeS2: A model based on a first-principles approach

et al. 2014

View full text Add to dashboard Cite

First-principles calculations within the framework of the density functional theory are used to construct realistic models for the surface of glassy GeS 2 (g-GeS 2 ). Both calculations at T = 0 K and at finite temperature (T = 300 K) are considered. This allows for a comparison between the structural and electronic properties of surface and bulk g-GeS 2 . Although the g-GeS 2 surface recovers the main tetrahedral structural motif of bulk g-GeS 2 , the number of fourfold coordinated Ge atoms and twofold coordinated S atoms is smaller than in the bulk. On the contrary, the surface system features a larger content of overcoordinated S atoms and threefold coordinated Ge atoms. This effect is more important for the g-GeS 2 surface relaxed at 0 K. Maximally localized Wannier functions (WF) are used to inspect the nature of the chemical bonds of the structural units present at the g-GeS 2 surface. We compare the ability of several charge derivation methods to capture the atomic charge variations induced by a coordination change. Our estimate for the charges allows exploiting the first-principles results as a data base to construct a reliable interatomic force field.

show abstract

Section: A Pair Correlation Functionssupporting

confidence: 79%

Surface of glassyGeS2: A model based on a first-principles approach

et al. 2014

View full text Add to dashboard Cite

show abstract

“…g-GeS 2 (b) and g-GeS 2 (s) show very similar Ge-S bond lengths, which is identified by the position of the first peak (2.20 Å). This value is close to the experimental Ge-S bond for g-GeS 2 (b) (2.20-2.23 Å) [84,85]. The shape of the pair correlation functions for g-GeS 2 (b) and g-GeS 2 (s) are similar.…”

Section: Structural Characterization Of G-ges 2 Glassy Surfacesupporting

confidence: 73%

Molecular Modeling of Glassy Surfaces

Ori

Massobrio

Bouzid

et al. 2015

Springer Series in Materials Science

View full text Add to dashboard Cite

Progress in computational materials science has allowed the development of realistic models for a wide range of materials including both crystalline and glassy solids. In recent years, with the growing interest in nanoparticles and porous materials, more attention has been devoted to the design of realistic models of glassy surfaces and finely divided materials. The structural disorder in glassy surfaces, however, poses a major challenge which consists of describing such surfaces using computer simulations. In this paper, we show how atomic-scale simulations can be used to develop and investigate the properties of glassy surfaces. We illustrate how both first principles calculations and classical molecular mechanics can be used to follow the trajectory at finite temperature of these systems, and obtain statistical thermodynamic averages to compare against available experiments. Both glassy oxide (silica) and non-oxide (chalcogenide) surfaces are considered.

show abstract

“…In order to validate the simulated structural models, we first concentrate on results in reciprocal space that can be directly compared to measurements from diffraction for Ge-S glasses [68][69][70] (Fig. 2).…”

Section: A Reciprocal Spacementioning

confidence: 99%

Structural properties of Ge-S amorphous networks in relationship with rigidity transitions: Anab initiomolecular dynamics study

2017

View full text Add to dashboard Cite

We investigate the amorphous Ge x S 100−x (with 10≤ x ≤40) system from ab initio simulations. Results show a very good agreement with experimental findings from diffraction and the topology of the obtained structural models is further analyzed and compared with the selenide analogue. Differences emerge however from a detailed Molecular Dynamics analysis showing the ring statistics and the homopolar defects to not evolve similarly. The findings are also connected to Rigidity theory which provides a topological approach to decoding the physics of network glasses, and effect of composition and temperature are analyzed.

show abstract

Unraveling the atomic structure of Ge-rich sulfide glasses

Cited by 48 publications

References 43 publications

Surface of glassyGeS2: A model based on a first-principles approach

Surface of glassyGeS2: A model based on a first-principles approach

Molecular Modeling of Glassy Surfaces

Structural properties of Ge-S amorphous networks in relationship with rigidity transitions: Anab initiomolecular dynamics study

Contact Info

Product

Resources

About