Department 10 of Materials Research by Computers Report of Krzysztof PARLIŃSKI
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1 Department 10 of Materials Research by Computers Report of Krzysztof PARLIŃSKI
2 Staff: 1. Prof. Krzysztof Parlinski Head of Department 2. Prof. Andrzej Oleś (part time, from May 2004) 3. Dr Paweł Jochym 4. Dr Jan Łażewski 5. Dr Zbigniew Łodziana (1.4 years attechnical Univ.Denmark, Denmark) 6. Dr Przemysław Piekarz (1 year at University of Pennsylvania, USA) 7. Dr Małgorzata Sternik 8. Mgr Małgorzata Litwiniszyn - Secretary Subject: Computer research of structure and dynamics of crystals and nanomaterials Aparatus: computers 4 x CPU alpha computers 6 x PC CPU access to supercomputers outside the Institute
3 Publications: , , Total: 19 (Phys.Rev.Lett. 2, Phys.Rev.B 6, Chemical Physics 2, Intermetallics 1, J.Appl.Phys. 1, Comp.Mat.Scien. 1, Integrat. Ferroelec. 1, JMMM 1, phys.stat.sol.- 1, Phase Transitions - 1) Invited talks: 6 (Uppsala, Wien, Barcelona, Grenoble, Warsaw, Grenoble) Oral, posters: 9 (New Zeland, Austin, Toulouse, Toulouse, Prague, Wierzba, Cracow x3) Lectures at Schools: 2 (Grenoble, Cracow)
4 KBN Grants: 1. Production of pressure induced structural and dynamical changes in crystals with first-principles methods, 5 P03B , Calculations of some properties of minerals under high pressure with computational quantum mechanics, 6 P04D , Structural, dynamical and termodynamical properties of chalcopiryte from first-principles calculations, 5 P03B , Basic properties and phase diagrams of materials with technical applications the first- principles calculations, 1 P03B , Evolution of structure and properties of powdered compounds NiAl-X and TiAl-X after mechanical synthesis i pressing, and modelling of these structure with addition of third element Grant No: 620/E-77/SPB/6.PR UE/DIE 294/ European Grants: 1. Psi-k, Electronic structure calculations network on training and mobility 2. DYNSYNC. Dynamic in Nano-scale materials studied with Synchrotron Radiation. Może będzie finansowany, NMP4-CT ,
5 Collaborations in : 1. Institut fuer Experimentalphysik, Wien Universitaet 2. Materialforschung Institute, Wien Universitaet (Wien) 3. Insitute Laue Langevin (Grenoble) 4. European Synchrotron Radiation Facility (Grenoble) 5. Laboratoire Leon Brillouin (Sacley) 6. Technical Univ.Denmark, (Lyngby) 7. Jagellonian University (Cracow) 8. Polish Geological Institute (Warsaw) 9. Instytut of Matalurgy and Materials Science, PAN (Cracow) 10. Instytut of Physics, PAN (Warsaw) 11. Newman (Leipzig) 12. Solarion GmBH (Leipzig) (industry) 13. Heliovolt Coorporation, (Austin) (industry) 14. ZIBJ (Dubna) 15. Laboratoire Mineralogie Crystallographie (Paris) 16. Ecole Politechnique Federal de Lausanne (Lausanne) 17. ETH (Zurich) 18. Max-Planck-Institut fuer Festkoerperforschung (Sttutgart) 19. University of Valencia (Valencia) 20. Dpt. Recherche Fondam. sur la Matiere Condensee, CEA Grenoble 21. European Commission, Institute for Transuranium Elements, Karlsruhe 22. and many others
6
7 Mark of the Department computed by Scientific Service office according to KBN criteria Average: 18.13
8 Materials: crystals, etc. Quantum mechanics Software ab initio Kohn-Sham eq. Authors G.Kresse & J.Furthmuller Structure T=0 Supercell up to 100 atoms Lattice constants Atomic positions Software Phonon by K.Parlinski Electronic structure Phonons Mechanical, phononic and thermodynamical properties T>0 T= 0K Department 10 has been speciallized in calculating phonon dynamics T=1000K
9 Phonon dispersion curves of Cmcm phase of ZnTe at 12.3 GPa Phonon frequencies agree with Raman data measured at 12.3 GPa J.Camacho, K.Parlinski, A.Cantarero and K.Syassen, PRB 70, (2004)
10 Phonon dispersion curves in superconducting actinide compounds UCoGa 5 and PuCoGa 5 PuGaGa 5 UGaGa 5 Phonon frequencies were measured by J.P.Sanchez and J.Rebizant at Neutron Center Japan. These phonon dispersion curves will be Measured at ID28 in ESRF in June, 2005 We shall calculate electron-phonon coupling to find the nature of the superconductivity P.Piekarz, M.A.Oleś, J.P.Sanchez, J.Rebizant, et all. in preparation
11 MgB 2 Phonon dispersion curves by x-ray scattering Superconductor below T = 39K Superconducting mode E2g Phonon E2g shows strong electron-phonon coupling, and is responsible for the superconductivity if MgB2 PRL (2003)
12 P T phase diagram of CaCl 2 with second order ferroelastic phase transitions: tetragonal <-> orthorhombic Phase diagram Phase diagram P T, which contains Second order phase transition was calculated
13 Phonon dispersion curves of zero-gap semiconductor HgSe (a semiconductor which is almost metal) Γ Experiment X LO LO LO TO TO 0.17x10 20 cm x10 20 cm -3 LO/TO splitting depends upon concentrations of free carriers in conducting band of HgSe Squares are neutron measurements at Laboratoire Leon Brillouin, Saclay J.Lazewski, K.Parlinski, W.Szuszkiewicz and B.Hennion, Phys.Rev. B67, , (2003).
14 CuInSe2 is used as fotovoltaic couting in solar cells. CuAu - type Chalkopyrite CuFeSe 2 Free energy Chalcopyrite CuAu-type Lattice parameters and free energies of chalkopyrite and CuAu type are the same and may coexiste. Company: Solarion, Heliovolt Coop. J.Lazewski, H.Neumann, K.Parlinski, G.Lippoldand B.J.Stanbery, Phys.Rev. B 68, (2003).
15 Neutron spectroscopy of urea OC(NH 2 ) 2 molecular crystal Dynamical scattering law S(Q,ω) neutron measurements multiphonon ab initio calculations Overall agreement of the neutron measured scattering law and ab initio calculated total phonon spectra J.R.Johnson, K.Parlinski, I.Natkaniec, and B.S..Hudson, Chemical Physics 291, 53 (2003).
16 Heating new crystal 900 K γ, δ Alumina Al 2 O 3 θ monoclinic C2/m Exists in porous state. High porosity Low crystallinity with surface area 150m 2 /g. Cooling from α crystal T θ 1300 K T α α alumina, rhombohedral R-3c Corundum, sapphire Crystal. Surface area 0 m 2 /g. α alumina, rhombohedral R-3c Corundum, sapphire Porosity increases the entropy and stabilizes γ, δ, θ phases Al 2 O 3 is used as cathalizers in cars with Ru, Rh, Pd, Pt Z.Lodziana and K.Parlinski, Phys.Rev.B67, (2003)
17 Elastic tensor of magnesium orthosilicate Mg 2 SiO 4 (forsterite) under high-pressure Orthorhombic structure Pbnm with 4 Mg 2 SiO 4 units P[kB] c 11 c 22 c 33 c 12 c 13 c 23 c 44 c 55 c Calc Measur Calc. Agreement between calculated and measured by ultrasonic method elastic constants at P = 0GPa. In addition we have high presue elastic constants.
18 Formation energy of point impurities in NiAl intermetallic Defect Ni in Al sublattice Vacancy in Al sublattice Co in Al sublattice Cr in Al sublattice Fe in Al sublattice Al in Ni sublattice Vacancy in Ni sublattice Co in Ni sublattice Cr in Al sublattice Fe in Al sublattice E [ev] per 16 atoms
19 Tender for Computer Cluster for Department 10 Durations: March December 2004 Men power from Department: 2 person x 9 months, full time Written and copied pages: about 1500 Men power from other organizational Units
20 Phonons on surfaces compared with measurements Phonons in multilayers Phonons on crystals with strong electron coupling Phonons in actinides Electron-phonon coupling (superconductivity, shape memory alloys) others
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