SNIC
SUPR
SNIC SUPR
Theoretical modelling of crystal and electronic structure of complex oxides
Dnr:

SNIC 2018/3-2

Type:

SNAC Medium

Principal Investigator:

Valera Veryazov

Affiliation:

Lunds universitet

Start Date:

2018-02-01

End Date:

2019-02-01

Primary Classification:

10407: Theoretical Chemistry

Secondary Classification:

10403: Materials Chemistry

Allocation

Abstract

Complex oxides are widely used materials in different applications. Many of them demonstrates catalytic properties, other used as a construction materials. Calcium silicates (C-S-H) are the building blocks for cement and concrete. The project includes the study of crystal and electronic structure of C-S-H and additives: C-A-S-H, and C-F-S-H. The research involves a multiscale approach, which requires calculations performed within different software: LAMMPS (molecular dynamics), MOPAC (semiempirical), QuantumEspresso (periodic DFT), and Molcas (ab initio electronic structure).