Cold Compression Curves
CRYSTAL: Systematic Ab Initio Calculations of Cold (T= 0K) Compression Curves for Chemical Elements and Some Compounds
Tech Area / Field
- PHY-SSP/Solid State Physics/Physics
3 Approved without Funding
VNIITF, Russia, Chelyabinsk reg., Snezhinsk
- Physico-Technical Institute / Ural Branch, Russia, Udmurtia, Izhevsk\nChelyabinsk State University, Russia, Chelyabinsk reg., Chelyabinsk\nFIAN Lebedev, Russia, Moscow
- Los-Alamos National Laboratory, USA, NM, Los-Alamos
Project summaryThe main goal of the proposed project is to calculate with currently maximum achievable accuracy the data characterizing specific energies of crystals at T=0 K as functions of specific volume. These functions, the so-called cold curves, arc assumed to be calculated for various crystal modifications of the most of chemical elements and some compounds. Method of the linear MT-orbitals without restrictions on the form of potential in crystal (FPLMTO) is envisaged as the major calculation method in the project.
Results are to be presented in the form of an atlas of cold curves of chemical elements and some compounds.
The following specific activities are to be implemented under the project:
- expanding capabilities of existing code for band structure calculations with full potential due to introduction of simultaneous description of relativistic and magnetic effects;
- definition of a range of substances under study and their structural modifications which are of the biggest interest from the perspective of possible phase transitions under pressure;
- calculations of cold curves for all selected structural modifications of each of substances under study and determination of position of structural phase transitions;
- evaluating accuracy of the results obtained;
- documenting results in the form of the atlas containing numerical information and plots.
Main part of the activities under the project will consist of theoretical research and calculations on the basis of existing physical models and mathematical codes. Significant efforts would be pursued for their modification.
The activities performed under the project will result in data that are necessary for computations of thermodynamic functions of matters - functions that determine course of many important natural and technological processes. Besides, comparison of obtained results with experiments will reliably elicit positive features and disadvantages of modern theoretical conjectures and will serve as an impetus for their further development.
In complete agreement with the goals and objectives of the ISTC die project is providing opportunity for Russian specialists most of whom have knowledge and experience related to development of nuclear weapons, to reorient their creative capabilities toward reaching results of significant scientific and practical importance. The activities under the project will promote the integration of Russian scientists into worldwide research on the solid state physics.
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