Conference program

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26 october 2015

9:00-10:30

Poster session and Registration, coffee is served

location: 2-nd floor

9:00-10:00

Master class for young researchers on materials modeling at realistic external conditions by MMDL staff

location: MMDL, room B-107

10:30-10:45

Opening, Welcome Talk

location: auditorium B-4

10:45-13:30

Session 1: «Towards realistic description of materials: Many-body problem in materials modeling»

location: auditorium B-4

10:45-11:15

Börje Johansson, KTH, Sweden

Similarity and difference between the solid state properties of the 4f and 5f transition metals

11:15-11:45

Georg Kresse, University of Vienna, Vienna, Austria

Fast GW calculations: cubic system size scaling

11:45-12:15

Ferdi Aryasetiawan, Lund University

Dynamical screening in correlated materials

12:15-12:45

Silke Biermann, Ecole Polytechnique, France

Strategies for interfacing electronic structure and many-body theory

12:45-13:00

Summary and Discussion

13:00-14:00

Lunch

14:00-16:00

Session 2: «Towards realistic description of materials: Magnetism»

location: auditorium B-4

14:00-14:30

Sergei Dudarev, UK Atomic Energy Authority, UK

Dynamics of magnetic moments and point defects in metals

14:30-15:00

Fritz Körmann, Max-Planck-Institut für Eisenforschung GmbH

Temperature-dependent coupling of atomic and magnetic degree of freedom from first-principles

15:00-15:30

Tilmann Hickel, Max-Planck-Institut für Eisenforschung GmbH

Ab initio based undestanding of deformation mechanisms in high-Mn steels

15:30-16:00

Vladimir Antropov, Ames Laboratory

Inclusion of the spin fluctuations to the electronic structure methods

16:00-16:30

Coffee break

16:30-18:00

Session 3: «Exploring properties of defects for materials design»

location: auditorium B-4

16:30-17:00

Ruslan Z. Valiev,  Ufa State Aviation Technical University and Saint Petersburg State University, Russia

Grain boundary design of bulk nanomaterials for superior strength

17:00-17:30

Sergey V. Levchenko

Tailoring defect properties at surfaces via global effects of doping: An ab initio study

17:30-18:00

Pavel A. Korzhavyi, KTH Royal Institute of Technology, Sweden

Exploring configurational degrees of freedom in disordered solids


 

27 october 2015

9:00-10:30

Poster session, coffee is served

location: 2-nd floor

9:00-10:00

Master class for young researchers on materials modeling at realistic external conditions by MMDL staff

location: MMDL, room B-107

10:30-13:00

Session 4: «Towards realistic description of materials: Stresses, temperature, and structural disorder»

location: auditorium B-4

10:30-11:00

Dario Alfe, University College London

Transport properties of iron at Earth’s core condition

11:00-11:30

Anatoly Belonoshko, KTH Royal Institute of Technology, Sweden

Bad sound kills good music

11:30-12:00

Blazej Grabowski, Max-Planck-Institut für Eisenforschung, Germany

Random phase approximation up to the melting point: The impact of anharmonicity and non-local many-body effects on the thermodynamics of Au

12:00-12:20

Maxim Belov, NUST ”MISIS”, Russia

Thermodynamic and elastic properties of bcc-Ti and V and their alloys from ab initio theory

12:20-12:40

Volker Schnabel, RWTH Aachen University, Germany

On the chemistry-topology-stiffness relationship of Co-based metallic glass thin films: A combinatorial approach

12:40-13:00

Leyla Isaeva, Uppsala University, Sweden

​The atomic structure behind ultra-low friction in amorphous W-S-N thin films

 

3:00-14:00

Lunch

14:00-19:00

Tours across the laboratories of NUST "MISiS"

Moscow city tour


 

28 october 2015

9:00-10:30

Poster session, coffee is served

location: 6-th floor

9:00-10:00

Master class for young researchers on materials modeling at realistic external conditions by MMDL staff

location: MMDL, room B-107

10:30-13:00

Session 5: «Towards realistic description of materials: Bridging time and length scales via multiscale modeling»

location: auditorium B-636

10:30-11:00

Ralf Drautz, Ruhr Universität Bochum, Germany

From the electronic structure to transferable interatomic potentials

11:00-11:30

William Curtin, Ecole Polytechnique Federale de Lausanne

Applications of DFT in Design of Solute-Strengthened Alloys

11:30-12:00

Marcel Sluiter, TU Delft

Ab initio kinetics in lattice gases

12:00-12:20

Alexander V. Shapeev, Skolkovo Institute of Science and Technology, Russia

A New Approach to Machine Learning Interatomic Potentials

12:20-12:40

Alexei Abrikossov, Lund University, Sweden

Direct summation of dipole-dipole interactions using the Wolf formalism

12:40-13:00

Vladimir V. Dremov, Russian Federal Nuclear Center RFNC-VNIITF, Russia

MD Approach to Equilibrium Thermodynamics of Radiation Defects and Radiogenic Helium in the 5f-Metal

13:00-14:00

Lunch

14:00-16:00

Session 6: «Towards realistic description of materials: Strong electron correlations»

location: auditorium B-636

14:00-14:30

Leonid Pourovskii, Ecole Polytechnique, France

Ab initio self-consistent approach to materials with strong electronic correlations

14:30-15:00

Ivan Leonov, University of Augsburg, Germany

Electronic interactions and structural stability of correlated materials

15:00-15:30

Andrey Katanin, Institute of Metal Physics Ural Div. RAS, Ekaterinburg

Local and non-local magnetism in iron and iron pnictides.

15:30-16:00

Alexander Poteryaev, Institute of Metal Physics, Russia

Ab initio description of strongly correlated alloys

16:00-16:30

Coffee

16:30-17:30

Session 7: «Towards realistic description of materials: Strong electron correlations (continues)»

location: auditorium B-636

16:30-16:50

Viktor Ivády, Linköping University, Sweden

Theoretical unification of hybrid-DFT and DFT+U methods: the hybrid-DFT+Vw scheme

16:50-17:10

Eric Isaacs, Columbia University, USA

Electronic structure and phase stability of battery cathode materials from DFT+DMFT

17:10-17:30

Alexey I. Kartsev, Tomsk State University, Russia

Non-equilibrium fermions within lattice density functional theory: quantum transport and ultracold-atom phenomena


 

29 october 2015

9:00-10:30

Poster session, coffee is served

location: 2-nd floor

9:00-10:00

Master class for young researchers on materials modeling at realistic external conditions by MMDL staff

location: MMDL, room B-107

10:30-13:00

Session 8 - Open Session:

«The possibilities of modern computer modeling for the Accelerated Design of Structural Materials»

(This session is open for representatives of industry, science management, media and public;  translation into Russian and webcast are organized during the session)

location: auditorium B-3

10:30-10:45

Introduction (representatives science management and industry)

10:45-11:30

Jörg Neugebauer, Max-Planck-Institut für Eisenforschung, Germany

Ab initio steel design (exact title to be announced)

11:30-12:15

Nicola Marzari, Theory and Simulation of Materials, EPFL, Switzerland

Materials Design from First-Principles

12:15-13:00

Igor Abrikosov, Linköping University, Sweden & NUST ”MISIS”, Russia

Computer simulations for accelerated knowledge-based materials design.

13:00-14:00

Lunch

14:00-16:00

Session 9: «Towards knowledge-based materials design»

location: auditorium B-3

14:00-14:30

David Holec, Montanuniversität Leoben, Austria

Phase stability of nitride and oxide solid solutions

14:30-15:00

Alessandro De Vita, King's College London, UK

Molecular Dynamics with On-The-Fly Machine Learning of QM Forces

15:00-15:30

Yuri N. Gornostyrev, Institute of quantum materials science, Ekaterinburg, Russia

Ab-initio based modeling of phase transformations in iron and steel.

15:30-16:00

Sergei I. Simak, Linköping University, Sweden

Thermoelastic properties of High-Temperature Shape Memory Materials: a first-principles theory

16:00-16:30

Coffee break

16:30-17:30

Panel discussion

location: auditorium B-3

19:00

Conference dinner


 

30 october 2015

9:00-10:30

Work in sections, coffee is served

 

Section A: Phase transitions

9:00-9:20

Pavel Korotaev, Dukhov Research Institute of Automatics (VNIIA), Russian Federation

Structural transitions in boron carbide under stress

9:20-9:40

Kirill Migdal, Dukhov Research Institute of Automatics (VNIIA), Russian Federation

Structural phase transformations of uranium under high pressure: a first-principles investigation

9:40-10:00

Pavel V. Zinin, University of Hawaii, United States

Phase Transitions in Carbon and Binary B-C and C-N Systems under High Pressure: Theory and Experiment

 

Section B: Multiscale approach

9:00-9:20

Ivan Novoselov, Dukhov Research Institute of Automatics (VNIIA), Russian Federation

Parallel replica method for accelerating quantum molecular dynamics.

9:20-9:40

Pavel Pokatashkin, Dukhov Research Institute of Automatics (VNIIA), Russian Federation

Pressure-induced defects in boron carbide and α-boron: a multiscale approach

9:40-10:00

Alexey Tal, Linköping University, Sweden, and NUST “MISIS, Russia

Morphology transition mechanism from icosahedral to decahedral phase during growth of nanoclusters

10:30-13:00

Session 10: «Towards knowledge-based materials design»

location: auditorium B-4

10:30-10:50

Nuala Caffrey, Linköping University, Sweden

Charge neutrality in epitaxial graphene on 6H-SiC(0001) via nitrogen intercalation

10:50-11:10

Vsevolod Razumovskiy, Materials Center Leoben Forschung GmbH, Austria

First-principles-aided design of a new Ni-base superalloy: Influence of transition metal alloying elements on grain boundary and bulk cohesion

11:10-11:30

Olga Vekilova, KTH Royal Institute of Technology, Sweden

Ionic conductivity in doped ceria: an ab initio color-diffusion non-equilibrium molecular dynamics study

11:30-11:50

Fei Wang, Linköping University, Sweden

Improved thermal stability via interface crystallography and chemistry affects in multilayered hard film using TiN/ZrAlN as a model system

11:50-12:10

Martin Dahlqvist, Linköping University, Sweden

Magnetic properties and stability of the atomic laminate Mn2GaC

12:10-12:30

Oleg I. Gorbatov, KTH Royal Institute of Technology

Ab initio investigation of Cu precipitation in steel

12:30-12:50

Subhradip Ghosh, Indian Institute of Technology Guwahati, India

Structural phase transformation and magnetism in Mn2NiZ alloys

12:50-13:00

Closing of the conference

location: auditorium B-4


Event is supported by: