Modeling crystal morphology at various length scales: From atomic scale to biological systems  Page description

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Details of project

  
Identifier
126749
Type KKP
Principal investigator Pusztai, Tamás
Title in Hungarian Kristályos morfológia modellezése eltérő méretskálákon: Atomi skálától biológiai rendszerekig
Title in English Modeling crystal morphology at various length scales: From atomic scale to biological systems
Keywords in Hungarian morfológia kialakulása; kristályosodás fémekben, kolloidokban, aggregátumokban; polikristályos növekedés; biomineralizáció; morfogenezis
Keywords in English morphology evolution; crystallization in metals, colloids, and aggregates; polycrystalline growth; biomineralization; morphogenesis
Discipline
Solid-state Physics (Council of Physical Sciences)100 %
Ortelius classification: Solid state physics
Panel 'Forefront' Research Excellence Program
Department or equivalent Experimental Solid State Physics Department (Wigner Research Centre for Physics)
Participants Gránásy, László
Iglói, Ferenc
Korbuly, Bálint
Kriza, György
Podmaniczky, Frigyes
Rátkai, László
Rátkai, László
Süle, Péter
Tegze, György
Tegze, Miklós
Starting date 2018-01-01
Closing date 2023-12-31
Funding (in million HUF) 199.535
FTE (full time equivalent) 24.44
state running project





 

Final report

  
Results in Hungarian
A projekt keretében többféle elméleti és numerikus módszert használtunk az atomitól a mikroskáláig terjedő mérettartományban lezajló nukleációs, kristálynövekedési és egyéb mintázatképződéssel járó jelenségek leírására. Az atomi skálán alkalmazható atomisztikus fázismező modellek segítségével megmutattuk, hogy az amorf prekurzor fázison keresztül történő kristálymagképződés nem korlátozódik olyan esetekre, amikor a részecskék dinamikája diffúzió limitált. Ez azt sugallja, hogy a kétlépcsős nukleáció a kolloidok mellett egyszerű folyadékokban is előfordulhat. A mikroskálán működő fázismező modellekkel pedig azt demonstráltuk, hogy a hagyományos anyagtudomány értékes ismereteket és eszközöket nyújthat a biomineralizációs folyamatok megértéséhez, melynek során élő szervezetek hierarchikus felépítésű, szervetlen-szerves kompozit anyagokat állíthatnak elő. Feltételezve, hogy az élő szervezet szerepe csupán az, hogy biztosítsa a szükséges fizikai-kémiai környezetet egy standard termodinamikailag vezérelt folyamathoz, sikeresen reprodukáltuk a puhatestűek kemény héjára jellemző réteges szerkezeteket és a korallvázak szferulitos mikroszerkezetét.
Results in English
Within the framework of the project we used various theoretical and numerical methods to explain different nucleation, crystal growth, and other pattern formation phenomena on length scales ranging from the atomic to the micro scale. With phase-field crystal models working on the atomic scale we showed that the amorphous precursor mediated crystal nucleation is not restricted to the case when the particle dynamics is diffusion limited. This suggests that besides colloids, two-step nucleation may occur in simple liquids as well. With phase-field models working on the micro scale we demonstrated that traditional materials science can provide valuable knowledge and tools to understand the process called biomineralization, by which living organism can produce hierarchically structured inorganic-organic composite materials. Assuming that the role of the living organism is just to provide the required physicochemical environment for a standard thermodynamically driven process, we successfully reproduced the layered structure typical for molluscan shells and the spherulitic microstructure of coral skeletons.
Full text https://www.otka-palyazat.hu/download.php?type=zarobeszamolo&projektid=126749
Decision
Yes





 

List of publications

  
T. Pető, F. Iglói, I. A. Kovács: Random Ising chain in transverse and longitudinal fields: Strong disorder RG study, Condensed Matter Physics, vol. 26, No. 1, 13102, 2023
F. Iglói and G. Tóth: Entanglement witnesses in the X Y chain: Thermal equilibrium and postquench nonequilibrium states, Phys. Rev. Research 5, 013158, 2023
L. Rátkai, L. Gránásy, T. Pusztai: Phase-field lattice Boltzmann model of growth and buoyancy driven motion of dendritic particles: the effect of Coriolis force, IOP Conference Series: Materials Science and Engineering, 2023
S. Abdalla, A. Archer, L. Gránásy, G.I. Tóth: Thermodynamics, formation dynamics and structural correlations in the bulk amorphous phase of the phase-field crystal model, J. Chem. Phys. 157, art. no. 164502 (pp. 1-13), 2022
J.-C.A. d'Auriac, F. Iglói: Random-bond antiferromagnetic Ising model in a field, Phys. Rev. E 106, art. no. 034117 (pp. 1-6), 2022
K, Binder, F. Iglói: Az üvegátalakulás: Hogyan jelennek meg hegyek és völgyek a szabadenergia felszínén, Fizikai Szemle 72, pp. 161-166, 2022
L. Gránásy, L. Rátkai, G. I. Tóth, P.U.P.A. Gilbert, I. Zlotnikov, T. Pusztai: Phase-field modeling of biomineralization in mollusks and corals: Microstructure vs. formation mechanism, J. Am. Chem. Soc. Au 1, 1014-1033, 2021
Gránásy L., Rátkai L., Zlotnikov I., Pusztai T.: Physical Phenomena Governing Mineral Morphogenesis in Molluscan Nacre, SMALL 2304183, 2023
V. Schoeppler, L. Gránásy, E. Reich, N. Poulsen, R. de Kloe, P. Cook, A. Rack, T. Pusztai, I. Zlotnikov: Biomineralization as a Paradigm of Directional Solidification: A Physical Model for Molluscan Shell Ultrastructural Morphogenesis, Adv. Mater. 45, art. no. 1803855 (pp. 1-8), 2018
F. Iglói, C. Monthus: Strong disorder RG approach - a short review of recent developments, Eur. Phys. J. B 91, art. no. 290 (pp. 1-25), 2018
F. Iglói, B. Blass, G. Roósz, H. Rieger: Quantum XX-model with competing short- and long-range interactions: Phases and phase transitions in and out of equilibrium, Phys. Rev. B 98, art. no. 184415 (pp. 1-15), 2018
B. Blass, H. Rieger, G. Roósz, F. Iglói: Quantum relaxation and metastability of lattice bosons with cavity-induced long-range interactions, Phys. Rev. Lett. 121, art. no. 095301 (pp. 1-6), 2018
L. Gránásy, G.I. Tóth, J.A. Warren, F. Podmaniczky, G. Tegze, L. Rátkai, T. Pusztai: Phase-field modeling of crystal nucleation in undercooled liquids – A review., Prog. Mater. Sci. 106, art. no. 100569 (pp. 1-51), 2019
V. Schoeppler, R. Lemanis, E. Reich, T. Pusztai, L. Gránásy. I. Zlotnikov: Crystal growth kinetics as an architectural constraint on the evolution of molluscan shells, PNAS (Proc. Nat. Acad. Sci. U.S.A.) 114, (41) art. no. 2019-07229RR (pp. 1-10), 2019
L. Rátkai, T. Pusztai, L. Gránásy: Phase-field lattice Boltzmann model for dendrites growing and moving in melt flow., Nature partner journal Comput. Mater. 5, art. no. 113 (pp. 1-10), 2019
H. Henry, G. Tegze: Kinetics of coarsening have dramatic effects on the microstructure: Self-similarity breakdown induced by viscosity contrast, Phys. Rev. E 100, art. no. 013116 (pp. 1-10), 2019
G. Roósz, I. A. Kovács and F. Iglói: Entanglement entropy of random partitioning, Eur. Phys. J. B 93, art. no. 8 (pp. 1-8), 2020
P. Lajkó, J.-Ch. Anglés d’Auriac, H. Rieger, F. Iglói: Reentrant Random Quantum Ising Antiferromagnet, Phyical Review B, in print. https://arxiv.org/abs/1912.06035, 2020
V. Schoeppler, L. Gránásy, E. Reich, N. Poulsen, R. de Kloe, P. Cook, A. Rack, T. Pusztai, I. Zlotnikov: Biomineralization as a Paradigm of Directional Solidification: A Physical Model for Molluscan Shell Ultrastructural Morphogenesis, Adv. Mater. 45, art. no. 1803855 (pp. 1-8), 2018
L. Gránásy, G.I. Tóth, J.A. Warren, F. Podmaniczky, G. Tegze, L. Rátkai, T. Pusztai: Phase-field modeling of crystal nucleation in undercooled liquids – A review., Prog. Mater. Sci. 106, art. no. 100569 (pp. 1-51), 2019
V. Schoeppler, R. Lemanis, E. Reich, T. Pusztai, L. Gránásy, I. Zlotnikov: Crystal growth kinetics as an architectural constraint on the evolution of molluscan shells, PNAS (Proc. Nat. Acad. Sci. U.S.A.) 114, (41) art. no. 2019-07229RR (pp. 1-10), 2019
L. Rátkai, T. Pusztai, L. Gránásy: Phase-field lattice Boltzmann model for dendrites growing and moving in melt flow., Nature partner journal Comput. Mater. 5, art. no. 113 (pp. 1-10), 2019
G. Roósz, I. A. Kovács and F. Iglói: Entanglement entropy of random partitioning, Eur. Phys. J. B 93, art. no. 8 (pp. 1-8), 2020
P. Lajkó, J.-Ch. Anglés d’Auriac, H. Rieger, F. Iglói: Reentrant Random Quantum Ising Antiferromagnet, Phyical Review B 101, art. no. 024203, (pp. 1-9), 2020
C.-Y. Sun, L. Gránásy, C.A. Stifler, T. Zaquin, R.V. Chopdekar, N. Tamura, J.C. Weaver, J. Zhang, S. Goffredo, G. Falini, M.A. Marcus, T. Pusztai, V. Schoeppler, T. Mass, P.U.P.A. Gilbert: Crystal nucleation and growth of spherulites as revealed by coral skeletons and phase-field simulations., Acta Biomater. 120, 277-292. Published online: 23 Jun. 2020., 2021
G. Tegze, F. Podmaniczky, E. Somfai, T. Börzsönyi, L. Gránásy: Alignment of rigid elongated particles in sheared non-Brownian suspensions., Soft Matter 16, 8925-8932, 2020
P. Maróti, I.A. Kovács, M. Kiss, J.L. Smart, F. Iglói: Correlated clusters of closed reaction centers during induction of intact cells of photosynthetic bacteria, Sci. Reports 10, art. no. 14012, (pp. 1-16), 2020
R. Zanella, G. Tegze, R. Le Tellier, H. Henry: Two- and three-dimensional simulations of Rayleigh–Taylor instabilities using a coupled Cahn–Hilliard/Navier–Stokes model, Phys. Fluids 32, art. no. 124115, (pp. 1-13), 2020
V. Schoeppler, L. Gránásy, E. Reich, N. Poulsen, R. de Kloe, P. Cook, A. Rack, T. Pusztai, I. Zlotnikov: Biomineralization as a paradigm of directional solidification: A physical model for molluscan shell ultrastructural morphogenesis, Adv. Mater. 45, art. no. 1803855 (pp. 1-8), 2018
P. Lajkó, J.-Ch. Anglés d’Auriac, H. Rieger, F. Iglói: Reentrant random quantum Ising antiferromagnet, Phyical Review B 101, art. no. 024203, (pp. 1-9), 2020
C.-Y. Sun, L. Gránásy, C.A. Stifler, T. Zaquin, R.V. Chopdekar, N. Tamura, J.C. Weaver, J. Zhang, S. Goffredo, G. Falini, M.A. Marcus, T. Pusztai, V. Schoeppler, T. Mass, P.U.P.A. Gilbert: Crystal nucleation and growth of spherulites as revealed by coral skeletons and phase-field simulations, Acta Biomater. 120, 277-292, 2021
J.-C. A. d'Auriac, F. Iglói: Statistics of percolating clusters in a model of photosynthetic bacteria, Phys. Rev. E 103, art. no. 052103 (pp. 1-6), 2021
F. Podmaniczky, L. Gránásy: Nucleation and post-nucleation growth in diffusion-controlled and hydrodynamic theory of solidification, Crystals 11, art. no. 437 (pp. 1-14), 2021
W. Wu, D. Montiel, J.E. Guyer, P.W. Voorhees, J.A. Warren, D. Wheeler, L. Gránásy, T. Pusztai, O.G. Heinonen: Phase field benchmark problems for nucleation, Comput. Mater. Sci. 193, art. no. 110371 (pp. 1-11), 2021
L. Gránásy, L. Rátkai, G. I. Tóth, P.U.P.A. Gilbert, I. Zlotnikov, T. Pusztai: Phase-field modeling of biomineralization in mollusks and corals: Microstructure vs. formation mechanism, J. Am. Chem. Soc. Au 1, 1014-1033, 2021
I.A. Kovács, T. Pető, F. Iglói: Extreme statistics of the excitations in the random transverse Ising chain, Phys. Rev. Res. 3, art. no. 033140 (pp. 1-10), 2021
P. Lajkó, F. Iglói: Mixed-order transition in the antiferromagnetic quantum Ising chain in a field, Phys. Rev. B 103, art. no. 174404 (pp. 1-8), 2021
R. Zanella, R. Le Tellier, M. Plapp, G. Tegze, H. Henry: Three-dimensional numerical simulation of droplet formation by Rayleigh–Taylor instability in multiphase corium, Nuclear Eng. Des. 379, art. no. 111177 (pp.1 - 9), 2021
T. Pusztai, L. Rátkai, L. Horváth, L. Gránásy: Phase-field modelling of directional melting of lamellar and rod eutectic structures, Acta Materialia, accepted for publication, 2022
I. Kovács, F. Iglói: Geometry of rare regions behind Griffith singularities in random quantum magnets, Scientific Reports - Nature 12, art. no. 1074 (pp. 1-10), 2022
M. Tegze, G. Bortel: Comparison of EMC and CM methods for orienting diffraction images in single-particle imaging experiments, IUCrJ 8, 980-991, 2021
F. Podmaniczky, L. Gránásy: Nucleation and post-nucleation growth in diffusion-controlled and hydrodynamic theory of solidification, Crystals 11, art. no. 437 (pp. 1-14), 2021
I.A. Kovács, T. Pető, F. Iglói: Extreme statistics of the excitations in the random transverse Ising chain, Phys. Rev. Res. 3, art. no. 033140 (pp. 1-10), 2021
T. Pusztai, L. Rátkai, L. Horváth, L. Gránásy: Phase-field modelling of directional melting of lamellar and rod eutectic structures., Acta Mater. 55, art. no. 117678 (pp. 1-10), 2022
F. Podmaniczky, L. Gránásy: Molecular scale hydrodynamic theory of crystal nucleation and polycrystalline growth, J. Cryst. Growth 579, art. no. 126854 (pp. 1-8), 2022
V. Schoeppler, L. Gránásy, E. Reich, N. Poulsen, R. de Kloe, P. Cook, A. Rack, T. Pusztai, I. Zlotnikov: Biomineralization as a Paradigm of Directional Solidification: A Physical Model for Molluscan Shell Ultrastructural Morphogenesis, Adv. Mater. 45, 1803855 (pp. 1-8), 2018
H. Henry, G. Tegze: Self-similarity and coarsening rate of a convecting bicontinuous phase separating mixture: Effect of the viscosity contrast, Phys. Rev. Fluids 3, 074306 (pp. 1-9), 2018
F. Iglói, C. Monthus: Strong disorder RG approach - a short review of recent developments, Eur. Phys. J. B 91, 290 (pp. 1-25), 2018
F. Iglói, B. Blass, G. Roósz, H. Rieger: Quantum XX-model with competing short- and long-range interactions: Phases and phase transitions in and out of equilibrium, Phys. Rev. B 98, 184415 (pp. 1-15), 2018
B. Blass, H. Rieger, G. Roósz, F. Iglói: Quantum relaxation and metastability of lattice bosons with cavity-induced long-range interactions, Phys. Rev. Lett. 121, 095301 (pp. 1-6), 2018




 

Events of the project

  
2019-10-18 09:25:56
Résztvevők változása
2019-08-29 14:46:57
Résztvevők változása
2019-04-08 16:53:24
Résztvevők változása



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