International Conference
“Theory for Accelerated Materials Design:
New Tool for Materials Science”
1-2 December, 2014
Moscow, Russia
CONFERENCE PROGRAM
December 1, 2014
9.00
10:00-10.15
10.15-11:00
11:00-11:30
11.30-13.30
Registration
Opening, M. R. Filonov
I. A. Abrikosov’s report
Materials Modeling and Design: from Ab-initio Theory to Industrial
Applications
Coffee break, poster session
Session 1: «Materials at realistic conditions: modeling and experiment»
IT1
11:30-12.00
Zafer Gurdal, Skolkovo Institute of Technology, Moscow, Russia
A MULTI-STEP DESIGN APPROACH TO PRODUCT DESIGN WITH
MATERIAL MACRO-STRUCTURE
IT2
12.00-12.30
Alan Dinsdale, NUST MISiS, Moscow, Russia
THERMODYNAMIC DATA FOR THE ELEMENTS - STANDARD
REFERENCE DATA UNDERPINNING CALCULATED PHASE DIAGRAMS
IT3
12.30-13.00
Grigory Panasenko, Institute Camille Jordan (University of Saint-Etienne) and
Laboratory J.V.Poncelet, France
MULTISCALE MODELS AND METHODS FOR COMPOSITES
IT4
13.00-13:30
Dmitri Golberg, Natl. Inst. Mater. Sci. Tsukuba, Japan
BORON NITRIDE NANOTUBES AND NANOSHEETS: SYNTHESIS,
ANALYSIS AND APPLICATIONS
Lunch break
Materials Modeling and Development Laboratory tour
Session2: “Nanomaterials: simulations and experiments”
13:30-14:30
14:30-15:00
15.00-16.00
IT5
15:00-15.30
Arkady Krasheninnikov, Aalto University, Helsinki, Finland
DEFECTS IN 2D MATERIALS: ATOMIC STRUCTURE, ENERGETICS
AND DIFFUSION
IT6
15.30-16.00
Dmitry Shtansky, NUST MISiS, Moscow, Russia
MULTICOMPONENT NANOSTRUCTURED FILMS WITH UNIQUE
CHARACTERISTICS FOR MECHANICAL ENGINEERING AND
MEDICINE
Coffee break, poster session
Session2: “Nanomaterials: simulations and experiments” (cont.)
16:00-16:30
16:30-18:00
IT7
16.30-17.00
Albert Nasibulin, Skolkovo Institute of Science and Technology, Moscow,
Russia
CARBON NANOTUBES: FROM SYNTHESIS TO APPLICATIONS
17.00-17.20
Aleksey Tal, NUST MISIS, Moscow, Russia
MOLECULAR DYNAMICS SIMULATION OF METALLIC
NANOCLUSTERS
17.20-17.40
Aleksandr Sidorov, TESIS ltd, Moscow, Russia
USING OF THE JMATPRO SOFTWARE FOR FLOW STRESS DATA
MODELING
17.40-18.00
Fei Wang, Linköping University, Sweden
THE MIXING THERMODYNAMICS OF TIN/TI1-XALXN MULTILAYERS
BY FIRST PRINCIPLES CALCULATIONS
December 2, 2014
9:30-11:00
Session 3: “Structure property relations in material science”
IT8
9.30-10.00
Vladimir Erofeev, Mechanical Engineering Research Institute RAS, Nizhniy
Novgorod, Russia
MECHANICS OF GENERALIZED CONTINUUMS: APPROACHES,
MODELS, ANALYSIS OF WAVE PROCESSES
IT9
10.00-10.30
Stephan Rudykh, Technion - Israel Institute of Technology, Israel
SOFT ACTIVE COMPOSITES: HOW MICROSTRUCTURES GIVE RISE TO
UNIQUE PROPERTIES
IT10
10.30-11.00
Vladimir A. Skripnyak, National Research Tomsk State University, Russia
MECHANICAL PROPERTIES OF LIGHT ALLOYS WITH A BIMODAL
GRAIN SIZE DISTRIBUTION IN A WIDE RANGE OF STRAIN RATES
Coffee break, poster session
Session 4: “Towards knowledge-based materials design”
11:00-11:30
11:30-13:30
IT11
11.30-12.00
Sergey Razorenov, Institute of Problems of Chemical Physics, Chernogolovka,
Russia
THE INFLUENCE OF INNER STRUCTURE AND LOADING CONDITIONS
ON THE DYNAMIC YIELD STRENGTH OF METALS
IT12
12.00-12.30
Pavel Korzhavyi. KTH Royal Institute of Technology, Stockholm, Sweden
POINT DEFECTS AND THEIR CLUSTERS IN METALS
IT13
12.30-13.00
Sergei Simak, Linköping University, Sweden
OPTIMIZATION OF IONIC CONDUCTIVITY IN CERIA
IT14
13.00-13.30
Victor Koledov, Institute of Radio-engineering and Electronics of RAS, Russia
FUNCTIONAL HEUSLER ALLOYS
13:30-14:30
14:30-16:00
Lunch break
Session 5: “Magnetism and many electro problems, iron, steels and alloys”
IT15
14:30-15:00
Ivan Leonov, University of Augsburg, Germany
STRUCTURAL STABILITY AND LATTICE DYNAMICS OF CORRELATED
ELECTRON MATERIALS
IT16
15:00-15:30
Leonid Pourovskiy, CPHT-Ecole Polytechnique, Palaiseau, France
IMPACT OF ELECTRONIC CORRELATIONS ON PROPERTIES OF
PRESSURIZED IRON
IT17
15:30-16:00
Yury Gornostyrev, Institute if quantum materials science CJSC, Institute of metal
physics UB RAS, Ekaterinburg, Russia
STEEL STRUCTURE AND PROPERTIES FROM FIRST PRINCIPLES
IT18
16:00-16:30
Ivan Bleskov, Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf,
Germany
IMPACT OF LOCAL MAGNETISM AND CHEMICAL COMPOSITION ON
THERMODYNAMIC AND MECHANICAL PROPERTIES OF IRON
16:00-16:30
Coffee Break, poster session
16:30-18:50
Session 6: “Taking external conditions into account:
temperature, pressure, defects, etc.”
16:30-16:50
Maxim Bykov, University of Bayreuth, Germany
PRESSURE-INDUCED PHASE TRANSITIONS IN TRANSITION METAL
OXYCHLORIDES: AN INTERPLAY BETWEEN CRYSTAL STRUCTURE
AND LOW-DIMENSIONAL MAGNETISM
16:50-17:10
Maxim Belov, MUST MISIS, Moscow, Russia
STRONGLY ANHARMONIC LATTICE DYNAMICS OF PALLADIUM
HYDRIDE FROM FIRST PRINCIPLES CALCULATIONS
17:10-17:30
Ivan Oseledets, Skolkovo Institute of Science and Technology, Moscow, Russia
TENSOR METHODS AND THEIR (POSSIBLE) APPLICATIONS IN
COMPUTATIONAL MATERIAL DESIGN
17:30-17:50
Alexander Shapeev, Skolkovo Institute of Science and Technology. Moscow,
Russia
COMPUTATIONAL METHODS FOR CRYSTALLINE DEFECTS:
CONSTRUCTION, ANALYSIS, AND BENCHMARKING
17:50-18:10
Boris Fedulov Skolkovo Institute of Science and Technology, Moscow, Russia
DEFECT NUCLEATION IN FORMING PROCESS OF LAYUP COMPOSITES
BASED ON THE THERMOPLASTIC MATRIX
18:10-19:00
19:00
IT – Invited talk
Panel Discussion
Closing
Poster Presentations
1. Egor Pashkin, MIPT, Moscow, Russia
GENERAL THEORY OF GRAPHITIZATION OF ULTRATHIN SLABS OF THE IONIC
COMPOUND
2. Ekaterina Smirnova, NUST MISIS, Moscow, Russia
AB INITIO INVESTIGATION OF GROUND STATE PROPERTIES OF IR-OS ALLOYS.
3. Alena Ponomareva, NUST MISIS, Moscow, Russia
FIRST-PRINCIPLES PREDICTION AND EXPERIMENTAL VERIFICATION OF THE
INFLUENCE OF ALLOYING ON ELASTIC PROPERTIES OF B2 NIAL ALLOYS.
4. Natalia Abrikossova, Linköping University, Sweden
GADOLINIUM OXIDE NANOPARTICLES FOR BIOMEDICAL VISUALIZATION
5. Vladimir V. Skripnyak, National Research Tomsk State University. Russia
MECHANICAL BEHAVIOR OF NANOCOMPOSITES BASED ON ZIRCONIUM
DIBORIDE UNDER DYNAMIC LOADINGS
6. Andrey Lugovskoy, NUST MISIS, Moscow, Russia
MECHANICAL AND STRUCTURAL STABILITY OF SOLIDS UNDER HIGH PRESSURES
FROM FIRST PRINCIPLES
7. Albina Zharmuhambetova, National Research Tomsk State University, Tomsk, Russia
PHASE STABILITY OF BINARY AND MULTICOMPONENT ALLOYS AT HIGH
PRESSURE
8. Natalia Skripnyak, National Research Tomsk State University, Tomsk, Russia
LOW CYCLIC FATIQUE OF LIGHT ALLOYS WITH A BIMODAL GRAIN SIZE
DISTRIBUTION
9. Dmitrij Kryzhevich, ISPMS SB RAS, Tomsk, Russia
PLASTIC DEFORMATION NUCLEATION PECULIARITIES IN FCC COPPER
10. Alexandr Kvashnin, Moscow Institute of Physics and Technology, Russia
PREDICTION OF FORMATION OF GRAPHENE-TYPE LAYERS IN ULTRATHIN FILMS
OF THE IONIC COMPOUND
11. Dmitry Kvashnin, N.M.Emanuel Institute of Biochemical Physics, RAS, Moscow, Russia
COMPLEX STUDY OF NOVEL NANOSTRUCTURES BASED ON BILAYERED
GRAPHENE
12. Mikhail Petrik, Institute of Quantum Materials Science, Ekaterinburg, Russia
THE EFFECT OF THE MAGNETIC STATE ON THE STRUCTURE OF HIGHLY
MAGNETOSTRICTIVE FE-GA ALLOY
13. Anton Nikonov, National Research Tomsk State University, Tomsk, Russia
FEATURES OF CONTACT INTERACTION OF BCC AND FCC METALS
14 Igor Mosyagin, NUST MISIS, Moscow, Russia
HIGHLY EFFICIENT PARALLEL MOLECULAR DYNAMICS USING TEMPERATUREDEPENDENT EFFECTIVE POTENTIAL METHOD
15. Sergey Kuznetsov, NUST MISIS, Moscow, Russia
COMPUTATIONAL HOMOGENIZATION AND DESIGN OF 3D WOVEN MATERIALS