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Passport project

Project name


Project managers

Professor, Dr. Sci. in Physics and Mathematics Igor A. Abrikosov, Linköping

Project target

AMD3d projects develops physical principals of accelerated materials design which provide for substantially lower approximation in theoretical calculations explicitly studying materials’ operation conditions in computer simulation, and also encouraging direct interaction between theory and experiment. 

Our main task is to substantially shorten the period needed for new materials development and proof of their commercial efficiency.
 Our long-term aim is to change empiric paradigm of materials development which has prevailed in mankind history for many centuries, to boost materials engineering with the powerful instrument for accelerated materials design. For this purpose we have created interdisciplinary Materials Modeling and Development Laboratory at NUST MISiS. 

Our specific targets include: (I) development of effective and reliable methods of first principals simulation, which explicitly factor in lattice vibrations and magnetic excitations; (II) synthesis of theoretical methods developed for simulation of phase stability of multidimensional materials on nano systems; (III) application of new methods to solve many-body problems to realistic materials which are fundamental properties-wise and technology-wise interesting. 

 Materials and phenomenon under consideration include (I) tube and ship steels, (II) zirconia and titanium alloys for nuclear power engineering application, as well as airspace industry and medicine; (III) nano composites for hard coatings; (IV) semiconductor alloys for water dissociation with solar energy; (V) synthesis of thin films, nano clusters and quasi crystals; (VI) temperature induced phase transformation.

Project objectives

The main task of the project is to develop new generation of theoretical methods at most fundamental level of quantum physics with sufficient prediction power to develop new materials basing on our knowledge about them; research and determination with most advanced computer simulation, of new materials and facts of high strategic potential for future technological applications as well as experimental test of theoretical predictions.

Uniqueness project

The project is unique due to: - High degree integration of experiment and theory in the frame of scientific projects of the laboratory; - World wide range of contacts; - Access to most advanced theoretical instruments; - Direct access to powerful computing; - AMD3d concept of accelerated materials design in the third millennium.


NUST MISiS computer cluster Cherry is designed to solve complicated scientific and technological problems

 Peak performance: 33 Tflops  
Linpack performances with 100 computational units: 28 Tflops 

CC Cherry soft- and hardware can solve one problem with total computing capacity or divide computing field into parts of desired size to provide to several users. 

Cherry general set up Cherry cc includes:
• Computing field with 102 computational units (1632 processor cores, 4 GPU); • Subcontrol and access node powered by two Intel Xeon E5-2650; 
• Communication and transportation network powered by FDR Infiniband; 
• Monitoring and task management node powered by Gigabit Ethernet; 
• Concurrent fail-safe file system powered Lustre open pack of 96 Тbyte; Computer module Cherry Computer modules are powered by HP Sl230. 

• 56 units 2xXeon E5-2670, CPU speed 2.6 GHz, core memory 32 GB RAM;
• 8 units 2xXeon E5-2670, CPU speed 2.6 GHz, core memory 128 GB RAM; 
• 32 units 2xXeon E5-2650v2, CPU speed 2.6 GHz, core memory 32 GB RAM; • 4 units 2xXeon E5-2650v2, CPU speed 2.6 GHz, core memory 128 GB RAM; • 2 units 2xXeon E5-2670, CPU speed 2.6 GHz, core memory 32 GB RAM, 2 graphics accelerators Tesla K20

Events research team

In the framework of the first stage of the project International Conference Theory for Accelerated Materials Design: New Tool for Materials Science was held in Moscow on December 1-2, 2014. 

In the framework of the second stage of the project International Symposium and Workshop Electronic Structure Theory for the Accelerated Design of Structural Materials is under preparation . 

The laboratory regularly hosts scientific events. (

Partnership and cooperation

Materials Modeling and Development Laboratory is a partner of: • Institute of Strength Physics and Materials Science, Siberian Division of RAS, Tomsk, Russia. • National Research Tomsk Polytechnic University, Tomsk, Russia. • Linköping University, Linköping, Sweden. • Uppsala University, Uppsala, Sweden. • Max-Planck-Institut für Eisenforschung GmbH, Dusseldorf, Germany. • Ecole Polytechnique, Paris, France.

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