Electronic charge densities, core levels and mechanical properties of tetrahedrally bonded materials
Project goals
Correlations between microscopic and atomistic concepts, as e.g. electron charge densities or energy levels, and macroscopic quantities describing mechanical properties of solids such as structure, bulk and shear moduli, hardness etc. will be studied using a new "ansatz" for the calculation of the core-level energies of an element in different solids. Accurate calculations of atomic quantities based on ab initio approach could provide a fundamental understanding of the mechanical properties of solids inview of the fact that the ab initio approach with predictive power to e.g. hardness is still missing. The research will be focused on the tetrahedrally bonded materials.
Keywords
bulk modulshardnesselectron charge densitiescore levelstetrahedrally bonded materials
Public support
Provider
Academy of Sciences of the Czech Republic
Programme
Grants of distinctly investigative character focused on the sphere of research pursued at present particularly in the Academy of Sciences of the Czech Republic
Call for proposals
Výzkumné granty 5 (SAV02005-A)
Main participants
—
Contest type
VS - Public tender
Contract ID
IAA100100514
Alternative language
Project name in Czech
Elektronové nábojové hustoty, vnitřní hladiny atomů v pevné látce a mechanické vlastnosti tetraedricky vázaných materiálů
Annotation in Czech
Budou studovány korelace mezi mikroskopickými a atomovými veličinami, jakými jsou např. elektronové nábojové hustoty, atomové elektronové hladiny a makroskopické veličiny popisující mechanické vlastnosti pevné látky např. struktura, modul pružnosti, tvrdost atp. Vedle standartních veličin bude využita nová metoda umožňující výpočet energií vnitřních elektronových hladin atomů vázaných v pevné látce. Ab-initio výpočty atomových veličin poskytnou parametry k pochopení mechanických vlastností, a to zejménaz hlediska skutečnosti, že ab-initio přístupu k výpočtu např. tvrdosti materiálu ještě nebylo dosaženo. Výzkum bude soustředěn zejména na látky tetraedricky koordinované.
Scientific branches
R&D category
ZV - Basic research
CEP classification - main branch
BE - Theoretical physics
CEP - secondary branch
BM - Solid-state physics and magnetism
CEP - another secondary branch
—
10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Completed project evaluation
Provider evaluation
U - Uspěl podle zadání (s publikovanými či patentovanými výsledky atd.)
Project results evaluation
1. Correlation between atomic-related core levels of atoms bounded in a solid and bulk modulus of the solid was found. 2. The fundamental result was a discovery and application of ab-initio method for the calculation of hardness of crystalline solids.
Solution timeline
Realization period - beginning
Jan 1, 2005
Realization period - end
Dec 31, 2008
Project status
U - Finished project
Latest support payment
Feb 21, 2008
Data delivery to CEP
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data delivery code
CEP09-AV0-IA-U/01:1
Data delivery date
Jul 2, 2009
Finance
Total approved costs
1,256 thou. CZK
Public financial support
1,256 thou. CZK
Other public sources
0 thou. CZK
Non public and foreign sources
0 thou. CZK
Recognised costs
1 256 CZK thou.
Public support
1 256 CZK thou.
0%
Provider
Academy of Sciences of the Czech Republic
CEP
BE - Theoretical physics
Solution period
01. 01. 2005 - 31. 12. 2008