Marcin Maździarz, Ph.D., Eng.

Department of Information and Computational Science (ZIiNO)
Division of Computational Materials Science (PMKIM)
position: specialist
telephone: (+48) 22 826 12 81 ext.: 321
room: 417
e-mail: mmazdz

Doctoral thesis
2003-06-24Wpływ zjawisk kontaktowych na współpracę budowli z podłożem gruntowym w ujęciu metody elementów skończonych  (PW)
supervisor -- Janusz Dłużewski, Ph.D., Dr. Habil., Eng., PW
1077 
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.Domagała J.Z., Morelhão S.L., Sarzyński M., Maździarz M., Dłużewski P., Leszczyński M., Hybrid reciprocal lattice: application to layer stress determination in GaAlN/GaN(0001) systems with patterned substrates, JOURNAL OF APPLIED CRYSTALLOGRAPHY, ISSN: 1600-5767, DOI: 10.1107/S1600576716004441, Vol.49, No.3, pp.798-805, 2016
Abstract:

Epitaxy of semiconductors is a process of tremendous importance in applied science and in the optoelectronics industry. The control of defects introduced during epitaxial growth is a key point in manufacturing devices of high efficiency and durability. In this work, it is demonstrated how useful hybrid reflections are for the study of epitaxial structures with anisotropic strain gradients due to patterned substrates. High accuracy in detecting and distinguishing elastic and plastic relaxations is one of the greatest advantages of measuring this type of reflection, as well as the fact that the method can be exploited in a symmetric reflection geometry on a commercial high-resolution diffractometer.

Keywords:

optoelectronics, Group III-nitride semiconductors, epitaxial growth, X-ray multiple diffraction, interface defects

Affiliations:
Domagała J.Z.-Institute of Physics, Polish Academy of Sciences (PL)
Morelhão S.L.-University of Sao Paulo (BR)
Sarzyński M.-other affiliation
Maździarz M.-IPPT PAN
Dłużewski P.-IPPT PAN
Leszczyński M.-other affiliation
3.Maździarz M., Mościcki T., Structural, mechanical, optical, thermodynamical and phonon properties of stable ReB2 polymorphs from density functional calculations, JOURNAL OF ALLOYS AND COMPOUNDS, ISSN: 0925-8388, DOI: 10.1016/j.jallcom.2015.10.133, Vol.657, pp.878-888, 2016
Abstract:

Three mechanically and dynamically stable polymorphs of rhenium diboride (ReB2) (space group: P63/mmc, No: 194), (space group: R-3m, No: 166) and (space group: Pmmn, No: 59) were thoroughly analysed within the framework of Density Functional Theory from the structural, mechanical, optical, thermodynamical and phonon properties point of view. The calculated hardness of rhombohedral structure suggests that it can be even harder than well known hexagonal ReB2.

Keywords:

Rhenium diboride, Phase stability, Density Functional Theory (DFT), Physical properties, Phonons

Affiliations:
Maździarz M.-IPPT PAN
Mościcki T.-IPPT PAN
4.Maździarz M., Mościcki T., Structural, mechanical and optical properties of potentially superhard WBx polymorphs from first principles calculations, MATERIALS CHEMISTRY AND PHYSICS, ISSN: 0254-0584, DOI: 10.1016/j.matchemphys.2016.05.014, Vol.179, pp.92-102, 2016
Abstract:

Five potentially superhard WBx polymorphs: hP10-P63/mmc-WB4, hP16-P63/mmc-WB3, View the MathML sourcehR24-R3¯ m-WB3, hP6-P63/mmc-WB2 and oP6-Pmmn-WB2 were thoroughly analyzed within the framework of First Principles Density Functional Theory from the structural, mechanical and optical properties point of view. None of the analyzed polymorphs have a hardness greater than 40 GPa, for the hardest one hP6-P63/mmc-WB2, Hv = 39 GPa. The most stable WBx polymorph is oP6-Pmmn-WB2 with the lowest cohesive energy Ecoh = −8.299 eV/Atom. Due to our knowledge, the optical properties of WB2 and cohesive energy of tungsten borides were presented for the first time. The best optical properties for Pulsed Laser Ablation possess hP6-P63/mmc-WB2 with the lowest reflectivity 0.343 for 355 nm laser radiation.

Keywords:

Ab initio calculations, Mechanical properties, Hardness, Optical properties

Affiliations:
Maździarz M.-IPPT PAN
Mościcki T.-IPPT PAN
5.Maździarz M., Gajewski M., Estimation of isotropic hyperelasticity constitutive models to approximate the atomistic simulation data for aluminium and tungsten monocrystals, CMES-COMPUTER MODELING IN ENGINEERING AND SCIENCES, ISSN: 1526-1492, Vol.105, No.2, pp.123-150, 2015
Abstract:

In this paper, the choice and parametrisation of finite deformation polyconvex isotropic hyperelastic models to describe the behaviour of a class of defect-free monocrystalline metal materials at the molecular level is examined. The article discusses some physical, mathematical and numerical demands which in our opinion should be fulfilled by elasticity models to be useful. A set of molecular numerical tests for aluminium and tungsten providing data for the fitting of a hypere-lastic model was performed, and an algorithm for parametrisation is discussed. The proposed models with optimised parameters are superior to those used in non-linear mechanics of crystals.

Keywords:

Multiscale modeling, Molecular statics, Polyconvexity, Finite elas- ticity, Finite deformations, Hyperelasticity, Monocrystalline metal, Crystal elasticity

Affiliations:
Maździarz M.-IPPT PAN
Gajewski M.-other affiliation
6.Cholewiński J., Maździarz M., Jurczak G., Dłużewski P., Dislocation core reconstruction based on finite deformation approach and its application to 4H-SiC crystal, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, ISSN: 1543-1649, DOI: 10.1615/IntJMultCompEng.2014010679, Vol.12, No.5, pp.411-421, 2014
Abstract:

A proper reconstruction of discrete crystal structure with defects is an important problem in dislocation theory. Currently, procedures for dislocation core reconstruction presented in the literature usually neglect configuration changes. The present paper discusses a new approach, which uses an iterative algorithm to determine an atomistic configuration of the dislocation core. The mathematical background is based on finite deformation theory, in which an iterative algorithm searches for the new atomic configuration corresponding to the actual atomic configuration of the deformed crystal. Its application to the reconstruction of 4H-SiC crystal affected by the system of four threading dislocations is presented as an example. Molecular statics calculations suggest a lower potential energy, as well as dislocation core energy, per-atom energy, and per-atom stresses for the structure reconstructed by use of the iterative algorithm against the classical solution based on the Love's equations.

Keywords:

dislocation, dislocation core energy, finite deformation, molecular statics

Affiliations:
Cholewiński J.-IPPT PAN
Maździarz M.-IPPT PAN
Jurczak G.-IPPT PAN
Dłużewski P.-IPPT PAN
7.Maździarz M., Young T.D., Jurczak G., A study of the effect of prerelaxation on the nanoindentation process of crystalline copper, ARCHIVES OF MECHANICS, ISSN: 0373-2029, Vol.63, pp.533-548, 2011
Abstract:

This paper examines how prerelaxation effects the development of the mechanics of a nanoindentation simulation. In particular, the force-depth relation, indentation stress-strain curves, hardness and elastic modulus, are investigated through molecular statics simulations of a nanoindentation process, starting from initial relaxation by: (i) molecular dynamics and (ii) molecular statics. It is found that initial relaxation conditions change the quantitative response of the system, but not the qualitative response of the system. This has a significant impact on the computational time and quality of the residual mechanical behaviour of the system. Additionally, the method of determining of the elastic modulus is examined for the spherical and planar indenter; and the numerical results are compared. An overview of the relationship between the grain size and hardness of polycrystalline copper is examined and conclusions are drawn.

Keywords:

molecular statics, molecular dynamics, nanoindentation, copper

Affiliations:
Maździarz M.-IPPT PAN
Young T.D.-IPPT PAN
Jurczak G.-IPPT PAN
8.Maździarz M., Unified Isoparametric 3D Lagrange Finite Elements, CMES-COMPUTER MODELING IN ENGINEERING AND SCIENCES, ISSN: 1526-1492, Vol.66, No.1, pp.1-24, 2010
9.Maździarz M., Young T.D., Dłużewski P., Wejrzanowski T., Kurzydłowski K.J., Computer modelling of nanoindentation in the limits of a coupled molecular-statics and elastic scheme, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, ISSN: 1546-1955, DOI: 10.1166/jctn.2010.1469, Vol.7, pp.1-10, 2010
Abstract:

Our numerical approach to modeling elastic-plastic deformation comes back to the idea of the time-independent plasticity developed here at the molecular-statics level. We use a constitutive atomic model based on the second-moment approximation of the tight-binding potential coupled to a linear theory of elasticity solved simultaneously within the finite element method. Our model is applied to the nanoindentation problem for copper in which the indenter is represented by the equations of a sphere. For convenience the time-dependency of the nanoindentation problem is reduced to a quasi-static adiabatic scheme. A recurring theme in this paper is to determine the response of the proposed model for two differing systems: mono and polycrystalline copper. This paper discusses the force-depth response in terms of atomic bond-lengths, elastic-plastic deformations, and the instantaneous stiffness of the material. We report on an increased instantaneous stiffness of polycrystalline copper compared to that of its monocrystalline counterpart. From both a distinct and a comparative analysis of both systems, based on the relaxed positions of the atoms in the structure during the simulation, we deduce that plastic deformations at grain-boundaries are responsible for this change in the overall instantaneous stiffness of the material.

Keywords:

linear elasticity, material science, molecular statics, nanoindentation, quasicontinuum methods

Affiliations:
Maździarz M.-IPPT PAN
Young T.D.-IPPT PAN
Dłużewski P.-IPPT PAN
Wejrzanowski T.-other affiliation
Kurzydłowski K.J.-Warsaw University of Technology (PL)
10.Dłużewski P., Maździarz M., Traczykowski P., Jurczak G., Niihara K., Nowak R., Kurzydłowski K., A hybrid atomistic-continuum finite element modelling of nanoindentation and experimental verification for copper crystal, COMPUTER ASSISTED METHODS IN ENGINEERING AND SCIENCE, ISSN: 2299-3649, Vol.15, pp.37-44, 2008
Abstract:

Problem of locally disordered atomic structure is solved by using a hybrid formulation in which nonlinear elastic finite elements are linked with discrete atomic interaction elements. The continuum approach uses nonlinear hyperelasticity based upon the generalized strain while the atomistic approach employs the Tight-Binding Second-Moment Approximation potential to create new type of elements. The molecular interactions yielding from constitutive models of TB-SMA were turned into interactions between nodes to solve a boundary value problem by means of finite element solver.
In this paper we present a novel way of modelling materials behaviour where both discrete (molecular dynamics) and continuum (nonlinear finite element) methods are used. As an example, the nanoindentation of a copper sample is modelled numerically by applying a hybrid formulation. Here, the central area of the sample subject to a nanoindentation operation is discretised by an atomic net where the remaining area of the sample far from indenters tip is discretised by the use of a nonlinear finite element mesh.

Keywords:

Nanostructure, Nanoindentation, Molecular statics, Finite element modelling

Affiliations:
Dłużewski P.-IPPT PAN
Maździarz M.-IPPT PAN
Traczykowski P.-Institute of Plasma Physics and Laser Microfusion (PL)
Jurczak G.-IPPT PAN
Niihara K.-Nagaoka University of Technology (JP)
Nowak R.-other affiliation
Kurzydłowski K.-Warsaw University of Technology (PL)
11.Piekarski J., Maździarz M., Glinkowski W., Telega J.J., Modeling of bone fracture healing, ACTA OF BIOENGINEERING AND BIOMECHANICS, ISSN: 1509-409X, Vol.6, No.Suppl.1, pp.191-194, 2004

List of chapters in recent monographs
1.
399
Jurczak G., Maździarz M., Dłużewski P., Nanomechanics: Selected problems, rozdział: Atomistic-continuum modelling of coupled fields and defects in semiconductor crystals, Wydawnictwa Politechniki Krakowskiej , pp.77-98, 2014

Conference papers
1.Rojek J., Nosewicz S., Maździarz M., Kowalczyk P., Wawrzyk K., Lumelskyj D., Modeling of a Sintering Process at Various Scales, Procedia Engineering, ISSN: 1877-7058, DOI: 10.1016/j.proeng.2017.02.210, Vol.177, pp.263-270, 2017
Abstract:

This paper presents modeling of a sintering process at various scales. Sintering is a powder metallurgy process consisting in consolidation of powder materials at elevated temperature but below the melting point. Sintering models at the atomistic, microscopic and macroscopic scales have been presented. Sintering is a process governed by diffusion therefore the atomistic modeling using the molecular dynamics has been focused on investigation of the diffusion process. The micromechanical model has been developed within the framework of the discrete element method. It allows us to consider microstructure and its changes during sintering. The macroscopic model is based on the continuum phenomenological approach. It combines elastic, thermal and viscous creep deformation. The methodology to determine macroscopic quantities: stress, strains and constitutive viscous properties from the discrete element simulations has been presented. Possibilities of the developed models have been demonstrated by applying them to simulation of sintering of the intermetallic NiAl powder. Own experimental results have been used to calibrate and validate numerical models.

Keywords:

sintering, modeling, discrete element method, diffusion, molecular dynamics, macroscopic model

Affiliations:
Rojek J.-IPPT PAN
Nosewicz S.-IPPT PAN
Maździarz M.-IPPT PAN
Kowalczyk P.-IPPT PAN
Wawrzyk K.-IPPT PAN
Lumelskyj D.-IPPT PAN
2.Maździarz M., Nalepka K.T., Dłużewski P., Cholewiński J., Reconstruction of dislocations in interface layer Cu-Al2O3, MMM2010, 5th International Conference Multiscale Materials Modeling, 2010-10-04/10-08, Freiburg (GE), pp.482-485, 2010
Abstract:

Using three different methods namely, CDT (Continuous Dislocation Theory), molecular TB - SMA (Tight Binding Second Moment Approximation) type many - body potential, and MEM (Molecular Effective Medium) theory, we are looking for the best possible reconstruction of dislocations in Cu - Al 2 O 3 heterostructure.

Affiliations:
Maździarz M.-IPPT PAN
Nalepka K.T.-IPPT PAN
Dłużewski P.-IPPT PAN
Cholewiński J.-IPPT PAN

Conference abstracts
1.Maździarz M., Rojek J., Nosewicz S., Molecular dynamics study of self-diffusion in stoichiometric B2-NiAl, CMN2017, Congress on Numerical Methods in Engineering, 2017-07-03/07-05, Valencia (ES), pp.1373-1373, 2017
2.Jurczak G., Maździarz M., Dłużewski P., Finite element modelling of threading dislocation effect on GaN/AlN quantum dot, ICMM5, 5th International Conference on Material Modeling, 2017-06-14/06-16, Rome (IT), pp.1-1, 2017
Keywords:

Quantum dot, Threading dislocation, Piezoelectricity, Finite element modelling

Affiliations:
Jurczak G.-IPPT PAN
Maździarz M.-IPPT PAN
Dłużewski P.-IPPT PAN
3.Maździarz M., Rojek J., Nosewicz S., Estimation of micromechanical NiAl sintering model parameters from the Atomistic Simulations, VII International Conference on Coupled Problems in Science and Engineering, 2017-06-12/06-14, Rhodes Island (GR), pp.1-1, 2017
4.Maździarz M., Rojek J., Nosewicz S., Molecular dynamics/statics simulation of Ni-Al nanoparticles sintering, ECCOMAS 2016, European Congress on Computational Methods in Applied Sciences and Engineering, 2016-06-05/06-10, Hersonissos (GR), pp.1, 2016
Keywords:

Sintering, Powder Material, Ni-Al, Molecular Dynamics, Molecular Statics

Affiliations:
Maździarz M.-IPPT PAN
Rojek J.-IPPT PAN
Nosewicz S.-IPPT PAN
5.Rojek J., Nosewicz S., Maździarz M., Kowalczyk P., Wawrzyk K., Modelling of powder sintering at various scales, SolMech 2016, 40th Solid Mechanics Conference, 2016-08-29/09-02, Warszawa (PL), No.P193, pp.1-2, 2016
Keywords:

sintering, multiscale modelling

Affiliations:
Rojek J.-IPPT PAN
Nosewicz S.-IPPT PAN
Maździarz M.-IPPT PAN
Kowalczyk P.-IPPT PAN
Wawrzyk K.-IPPT PAN
6.Dłużewski P., Maździarz M., Tauzowski P., Constitutive and FE modeling of Residual Stresses and Kirkendall Effect in Semiconductor Structures, 4th International Conference on Material Modeling, 2015-05-27/05-29, Berkeley (US), pp.79-80, 2015
Abstract:

The interdiffusion of chemical components coupled with vacancy movement can cause void formation and/or spinodal decomposition in crystal growth. In the case of SiC growth on Si, the higher mobility of Si atoms compared to C results in the migration of SiC/Si interface and formation of voids in the substrate in some thermodynamic conditions. In the case of In -rich InGaN layers deposited on GaN a precipitation of metallic indium bordering with voids is observed. In the current approach we consider interdiffusion, lattice distortion and chemical maps extracted from HRTEM images of SiC/Si and InGaN/GaN. Dislocations and void surface are treated as local regions of nucleation and annihilation of the vacancies transporting the mass in FE mesh. In result, the interface and FE mesh are convected with the crystal lattice drift. In the constitutive modeling applied [1] the lattice strain and the atom fraction of chemical component are used as two independent thermodynamic variables. Due to climbing of misfit dislocations the plastic distortion tensor field is taken into account in the form of additional nodal variables. This tensor field is spanned on corner nodes of Lagrangian finite elements (FE) which gives the possibility for reconstruction of the atomistic model of dislocation network interpenetrating the considered FE mesh [2,3]. The chemo-mechanical coupling is based on the use of Vegard's law formulated in terms of Biot strain. Due to the logarithmic strain applied in hyperelastic modeling, some transformation rule is considered for Vegard's law. This rule allowed us to eliminate artificial residual stresses yielding from incompatibe fields of the atom fraction and plastic distortions spanned on nodes by means of shape functions [2]. In the case of single finite elements, the mentioned approach allowed us to reduce spurious stresses in integration points from the level 100 MPa to 10^ -5 MPa, while at the same time holding the stress components yielding from Vegard's law at the level of 1 GPa (relaxed by plastic distortions).

Keywords:

Constitutive modelling, Finite Element Method

Affiliations:
Dłużewski P.-IPPT PAN
Maździarz M.-IPPT PAN
Tauzowski P.-IPPT PAN
7.Dłużewski P., Maździarz M., Tauzowski P., Third-order elastic coefficients and logarithmic strain in finite element modelling of anisotropic elasticity, SolMech 2014, 39th Solid Mechanics Conference, 2014-09-01/09-05, Zakopane (PL), pp.35-36, 2014
Abstract:

Contrary to higher order elastic constants for momentum stresses the second (classical) and third-order elastic coefficients (TOEC) for symmetric elasticity are measured and tabulated successfully with good accuracy for tens of years. In the classical experimental measurements of TOEC, the correct recalculation of instantaneous stiffness changes onto TOEC has an important role. A similar problem arises in the constitutive and finite element (FE) modelling. Namely, because of a very strong dependency of TOEC on the strain measure choice, the constitutive and FE modelling of elastic materials is considered here in terms of different finite strain measures. To this aim, the known analytical formulae for calculation of two first derivatives of the isotropic tensor function of tensor variable are verified by means of the finite difference method. In result, the revised formulae are used for calculation of the tangent stiffness matrix. This paper closes with some remarks on the use of TOEC in finite element modelling.

Keywords:

nonlinear elasticity, third-order elastic coefficients, logarithmic strain

Affiliations:
Dłużewski P.-IPPT PAN
Maździarz M.-IPPT PAN
Tauzowski P.-IPPT PAN
8.Jurczak G., Maździarz M., Dłużewski P., Effect of threading dislocation on elastic and electric properties of semipolar GaN/AlN quantum dot, ICMM3, 3rd International Conference on Material Modelling incorporating 13th European Mechanics of Materials Conference, 2013-09-08/09-11, Warszawa (PL), pp.186-187, 2013
Keywords:

Semiconductor, Piezoelectricity, Dislocation

Affiliations:
Jurczak G.-IPPT PAN
Maździarz M.-IPPT PAN
Dłużewski P.-IPPT PAN
9.Maździarz M., Nalepka K.T., Modified RGL Potential for FCC Metals, KKNM2012, III Krajowa Konferencja Nano i Mikromechaniki, 2012-07-04/07-06, Warszawa (PL), pp.1-2, 2012
10.Maździarz M., Nalepka K.T., Szymański Z., Hoffman J., Kret S., Kucharski S., Nalepka P., Atomistic Model of Decohesion of Copper-Corundum Interface, SolMech 2012, 38th Solid Mechanics Conference, 2012-08-27/08-31, Warszawa (PL), pp.204-205, 2012
11.Dłużewski P., Cholewiński J., Maździarz M., Tauzowski P., Nalepka K.T., Atomistic/continuum reconstruction of misfit dislocations and stacking faults in Cu/sapphire interfacial region, CMM 2011, 19th International Conference on Computer Methods in Mechanics, 2011-05-09/05-12, Warszawa (PL), pp.257-1-2, 2011
Abstract:

A method for reconstruction of atomistic models of dislocations and stacking faults in the interfacial region of heterostructures is presented. Its mathematical foundations come back to the algebra of the finite deformation fields related to introducing of discrete dislocations into an initially coherent interface. From the practical point of view the method concerns generation of interfacial regions with misfit/treading partial dislocations and stacking faults being formed in the interfacial region between crystal structures of different crystallographic type.

Keywords:

atomistic models, dislocations, stacking faults, lattice distortion

Affiliations:
Dłużewski P.-IPPT PAN
Cholewiński J.-IPPT PAN
Maździarz M.-IPPT PAN
Tauzowski P.-IPPT PAN
Nalepka K.T.-IPPT PAN
12.Maździarz M., Young T.D., Jurczak G., Pre-Relaxation effect in computer modeling of nanoindentation, SolMech 2010, 37th Solid Mechanics Conference, 2010-09-06/09-10, Warszawa (PL), pp.56-57, 2010
Keywords:

molecular statics, molecular dynamics, nanoindentation, copper

Affiliations:
Maździarz M.-IPPT PAN
Young T.D.-IPPT PAN
Jurczak G.-IPPT PAN