Partner: Adam Mrozek


Recent publications
1.Maździarz M., Mrozek A., Kuś W., Burczyński T., First-principles study of new X-graphene and Y-graphene polymorphs generated by the two stage strategy, MATERIALS CHEMISTRY AND PHYSICS, ISSN: 0254-0584, DOI: 10.1016/j.matchemphys.2017.08.066, Vol.202, pp.7-14, 2017
Abstract:

Two potentially new, 2D-graphene-like materials have been generated by the two stage searching strategy combining molecular and ab initio approach. The two candidates obtained from the evolutionary based algorithm and molecular calculations were then in depth analysed using first-principles Density Functional Theory from the mechanical, structural, phonon and electronic properties point of view. Both proposed polymorphs of graphene (oP8-P2mm) are mechanically and dynamically stable and can be metallic-like.

Keywords:

Carbon; Graphene; Ab initio calculations; Mechanical properties; Elastic properties

Affiliations:
Maździarz M.-IPPT PAN
Mrozek A.-other affiliation
Kuś W.-other affiliation
Burczyński T.-IPPT PAN
2.Kuś W., Mrozek A., Burczyński T., Memetic Optimization of Graphene-Like Materials on Intel PHI Coprocessor, Lecture Notes in Artificial Intelligence, ISSN: 0302-9743, DOI: 10.1007/978-3-319-39378-0_35, Vol.9692, pp.401-410, 2016
Abstract:

The paper is devoted to the optimization of energy of carbon based atomic structure with use of the memetic algorithm. The graphene like atoms structure is coded into floating point genes and underwent evolutionary changes. The global optimization algorithm is supported by local gradient based improvement of chromosomes. The optimization problem is solved with the use of Intel PHI (Intel Many Integrated Core Architecture – Intel MIC). The example of optimization and speedup measurement for parallel optimization are given in the paper.

Keywords:

Parallel computing, Intel PHI, Optimization, Graphene-like materials

Affiliations:
Kuś W.-other affiliation
Mrozek A.-other affiliation
Burczyński T.-IPPT PAN
3.Mrozek A., Kuś W., Burczyński T., Nano level optimization of graphene allotropes by means of a hybrid parallel evolutionary algorithm, COMPUTATIONAL MATERIALS SCIENCE, ISSN: 0927-0256, DOI: 10.1016/j.commatsci.2015.05.002, Vol.106, pp.161-169, 2015
Abstract:

The article describes the application of a Hybrid Parallel Evolutionary Algorithm (HPEA) to optimal searching for new, stable atomic arrangements of two-dimensional graphene-like carbon lattices. The proposed approach combines the parallel evolutionary algorithm and the conjugated-gradient optimization technique. The main goal of the optimization is to find stable arrangements of carbon atoms under certain imposed conditions (e.g. density, shape and size of the unit cell). The fitness function is formulated as the total potential energy of an atomic system. The optimized structure is considered as a discrete atomic model and interactions between atoms are modeled using the AIREBO potential, especially developed for carbon and hydrocarbon materials. The parallel approach used in computations allows significant reduction of computation time. Validation of the obtained results and examples of the models of the new 2D materials obtained using the described algorithm are presented, along with their mechanical properties.

Keywords:

Graphene-like materials, Optimization at the nano level, AIREBO potential, Evolutionary algorithm, Parallel computing

Affiliations:
Mrozek A.-other affiliation
Kuś W.-other affiliation
Burczyński T.-IPPT PAN
4.Mrozek A., Burczyński T., Computational models of polycrystalline materials, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, ISSN: 1543-1649, DOI: 10.1615/IntJMultCompEng.2015013090, Vol.13, No.2, pp.145-161, 2015
Abstract:

Methods of creating digital material representations of polycrystalline structures based on molecular dynamics (MD) simulations are presented in this paper. All simulations are performed using the massively parallel MD solver and the canonical ensemble. The simple pair-wise model and the more sophisticated many-body atomic potential model are utilized. All of the unique features and parameters (e.g., size and crystallographic orientation grain) of each approach, along with the results of the simulations, are discussed in detail and illustrated with proper numerical examples. Additionally, a comparison of the mechanical properties between the ideal monocrystal structure and a series of obtained polycrystalline structures is included, along with a description of the algorithm used in the computation of the mechanical properties and the stress-strain relationships.

Keywords:

nanomechanics, mono- and polycrystals, molecular dynamics, digital material representation, mechanical properties

Affiliations:
Mrozek A.-other affiliation
Burczyński T.-IPPT PAN
5.Mrozek A., Kuś W., Burczyński T., Hybrid parallel evolutionary algorithm in optimization of 2D grapehene-like materials, COMPUTER METHODS IN MATERIALS SCIENCE / INFORMATYKA W TECHNOLOGII MATERIAŁÓW, ISSN: 1641-8581, Vol.15, No.1, pp.103-110, 2015
Abstract:

Development and application of the hybrid parallel evolutionary-conjugated gradient algorithm for searching for new, stable atomic arrangements of the two-dimensional graphene-like carbon lattices was described in this paper. The main goal of the optimization is to find stable arrangements of carbon atoms under imposed conditions (e.g. density, shape and size of the unit cell). Such configurations correspond to the minimal values of the total potential energy of the atomic system. Thus, the fitness function is formulated as the total potential energy of the atoms. Interactions between carbon atoms are modeled using Adaptive Intermolecular Reactive Bond Order potential. The parallel approach used in computations allows significant reduction of computation time. Validation of the achieved results and example of the model of new 2D material obtained using presented method were presented in this paper. The numerical scalability tests of the algorithm were performed on the IBM BlueGene/Q supercomputer.

Keywords:

nano-scale modeling, carbon materials, AIREBO potential, evolutionary algorithm, conjugate gradient minimization, parallel computing

Affiliations:
Mrozek A.-other affiliation
Kuś W.-other affiliation
Burczyński T.-IPPT PAN

Conference abstracts
1.Burczyński T., Mrozek A., Kuś W., Generation of graphene-like atoms structures by means of memetic algorithms, ECCOMAS 2016, European Congress on Computational Methods in Applied Sciences and Engineering, 2016-06-05/06-10, Hersonissos (GR), No.9447, pp.1, 2016
Keywords:

carbon nano-structures, atom structures, memetic algorithms

Affiliations:
Burczyński T.-other affiliation
Mrozek A.-other affiliation
Kuś W.-other affiliation
2.Burczyński T., Mrozek A., Kuś W., Computational models of new graphene-like nano-structures, SolMech 2016, 40th Solid Mechanics Conference, 2016-08-29/09-02, Warszawa (PL), No.P253, pp.1-2, 2016
Keywords:

carbon nano-structures, conjugated gradient method, evolutionary algorithm

Affiliations:
Burczyński T.-other affiliation
Mrozek A.-other affiliation
Kuś W.-other affiliation
3.Burczyński T., Mrozek A., Atomistic models of polycrystalline and porous structures, SolMech 2014, 39th Solid Mechanics Conference, 2014-09-01/09-05, Zakopane (PL), pp.189-190, 2014