Selective Nonthermal Melting in Phlogopite under Ultrafast Energy Deposition
Status PubMed-not-MEDLINE Jazyk angličtina Země Spojené státy americké Médium electronic-ecollection
Typ dokumentu časopisecké články
PubMed
41293114
PubMed Central
PMC12641468
DOI
10.1021/acs.jpcc.5c06758
Knihovny.cz E-zdroje
- Publikační typ
- časopisecké články MeSH
Phlogopite is a complex magnesium-rich mineral from the dark mica group, KMg3(AlSi3O10)-(OH)2. Its response to ultrafast excitation of its electronic system is studied using a hybrid model that combines tight-binding molecular dynamics with transport Monte Carlo and the Boltzmann equation. Simulations predict that at the deposited dose of ∼0.17 eV/atom (electronic temperature T e ∼ 11,000 K), the first hydrogens start to migrate in the otherwise preserved lattice, transiently turning mica into a superionic state. At the dose of ∼0.4 eV/atom (T e ∼ 13,000 K), Mg atoms start to diffuse like a liquid within stable sublattices of other elements, suggesting a superionic-superionic phase transition. At a dose of approximately 0.5 eV/atom (T e ∼ 14,000 K), the entire atomic lattice destabilizes, disordering on a picosecond time scale. It is accompanied by the formation of defect energy levels inside the bandgap. At the dose of ∼0.9 eV/atom (T e ∼ 16,000 K), the bandgap completely collapses, turning the material metallic (electronically conducting). At even higher doses, nonthermal acceleration of atoms heats the atomic system at ultrafast time scales; K and O elements are most affected, accelerating within a few tens of femtoseconds.
Institute of Physics Czech Academy of Sciences Na Slovance 1999 2 Praha 8 182 00 Czech Republic
Institute of Plasma Physics Czech Academy of Sciences Za Slovankou 3 Praha 8 182 00 Czech Republic
Zobrazit více v PubMed
Deer, W. A. ; Howie, R. A. ; Zussman, J. . An Introduction to the Rock-Forming Minerals, 3rd ed.; Mineralogical Society of Great Britain and Ireland: Wirral, UK, 2013.
Wang H., Sun Y., Chu J., Wang X., Zhang M.. Intensive evaluation of radiation stability of phlogopite single crystals under high doses of γ-ray irradiation. RSC Adv. 2019;9(11):6199. doi: 10.1039/C8RA08565J. PubMed DOI PMC
Wang H., Yang C., Wang X., Li J., Su X., Fang K., Li J., Jiang L.. An intensive exploration of the microstructural transformation undergone of phlogopite single-crystal film under electron beam (EB) irradiation at 0–1000 kGy: The influence of lattice stability on H-atom mobility. Ceram. Int. 2023;49(9):14445–14458. doi: 10.1016/j.ceramint.2023.01.033. DOI
Lang M., Glasmacher U. A., Moine B., Müller C., Neumann R., Wagner G. A.. Heavy-ion induced defects in phlogopite imaged by scanning force microscopy. Surf. Coat. Technol. 2002;158:439–443. doi: 10.1016/S0257-8972(02)00270-0. DOI
Benedictus A., Berendsen P., Hagni A. M.. Quantitative characterisation of processed phlogopite ore from Silver City Dome District, Kansas, USA, by automated mineralogy. Miner. Eng. 2008;21(15):1083–1093. doi: 10.1016/j.mineng.2008.01.012. DOI
Cadore A. R., De Oliveira R., Longuinhos R., de C. Teixeira V., Nagaoka D. A., Alvarenga V. T., Ribeiro-Soares J., Watanabe K., Taniguchi T., Paniago R. M.. et al. Exploring the structural and optoelectronic properties of natural insulating phlogopite in van der Waals heterostructures. 2D Mater. 2022;9(3):035007. doi: 10.1088/2053-1583/ac6cf4. DOI
Sreenivasan H., Kinnunen P., Heikkinen E. P., Illikainen M.. Thermally treated phlogopite as magnesium-rich precursor for alkali activation purpose. Miner. Eng. 2017;113:47–54. doi: 10.1016/j.mineng.2017.08.003. DOI
Said A., Hu H., Liu Y., Zhang Q., Qu J.. Mechanochemical Activation of Phlogopite to Enhance its Capacity as Absorbent for the Removal of Heavy Metal Ions. Water, Air, Soil Pollut. 2021;232(1):15. doi: 10.1007/s11270-020-04979-z. DOI
Lang M., Djurabekova F., Medvedev N., Toulemonde M., Trautmann C.. Fundamental phenomena and applications of swift heavy ion irradiations. Compr. Nucl. Mater. 2020:485–516. doi: 10.1016/B978-0-12-803581-8.11644-3. DOI
Medvedev N., Volkov A. E., Rymzhanov R., Akhmetov F., Gorbunov S., Voronkov R., Babaev P.. Frontiers, challenges, and solutions in modeling of swift heavy ion effects in materials. J. Appl. Phys. 2023;133(10):100701. doi: 10.1063/5.0128774. DOI
Pucher T., Hernandez-Ruiz J., Tajuelo-Castilla G., Martín-Gago J. Á., Munuera C., Castellanos-Gomez A.. Natural Layered Phlogopite Dielectric for Ultrathin Two-Dimensional Optoelectronics. ACS Nano. 2025;19(32):29672–29681. doi: 10.1021/acsnano.5c09046. PubMed DOI PMC
Palneedi H., Park J. H., Maurya D., Peddigari M., Hwang G.-T., Annapureddy V., Kim J.-W., Choi J.-J., Hahn B.-D., Priya S.. et al. Laser Irradiation of Metal Oxide Films and Nanostructures: Applications and Advances. Adv. Mater. 2018;30(14):1705148. doi: 10.1002/adma.201705148. PubMed DOI
Rethfeld B., Ivanov D. S., Garcia M. E., Anisimov S. I.. Modelling ultrafast laser ablation. J. Phys. D: appl. Phys. 2017;50(19):193001. doi: 10.1088/1361-6463/50/19/193001. DOI
Shugaev M. V., Wu C., Armbruster O., Naghilou A., Brouwer N., Ivanov D. S., Derrien T. J. Y., Bulgakova N. M., Kautek W., Rethfeld B.. et al. Fundamentals of ultrafast laser-material interaction. MRS Bull. 2016;41(12):960–968. doi: 10.1557/mrs.2016.274. DOI
Sarcan F., Fairbairn N. J., Zotev P., Severs-Millard T., Gillard D. J., Wang X., Conran B., Heuken M., Erol A., Tartakovskii A. I.. et al. Understanding the impact of heavy ions and tailoring the optical properties of large-area monolayer WS2 using focused ion beam. Npj 2D Mater. Appl. 2023;7(1):23. doi: 10.1038/s41699-023-00386-0. DOI
Smillie L. A., Niihori M., Rapp L., Haberl B., Williams J. S., Bradby J. E., Pickard C. J., Rode A. V.. Exotic silicon phases synthesized through ultrashort laser-induced microexplosion: Characterization with Raman microspectroscopy. Phys. Rev. Mater. 2020;4(9):093803. doi: 10.1103/PhysRevMaterials.4.093803. DOI
Siders C. W., Cavalleri A., Sokolowski-Tinten K., Tóth C., Guo T., Kammler M., von Hoegen M. H., Wilson K. R., von der Linde D., Barty C. P. J.. Detection of nonthermal melting by ultrafast X-ray diffraction. Science. 1999;286(5443):1340–1342. doi: 10.1126/science.286.5443.1340. PubMed DOI
Rousse A., Rischel C., Fourmaux S., Uschmann I., Sebban S., Grillon G., Balcou P., Förster E., Geindre J. P., Audebert P.. et al. Non-thermal melting in semiconductors measured at femtosecond resolution. Nature. 2001;410(6824):65–68. doi: 10.1038/35065045. PubMed DOI
Jones R. O.. Density functional theory: Its origins, rise to prominence, and future. Rev. Mod. Phys. 2015;87(3):897. doi: 10.1103/RevModPhys.87.897. DOI
Verma P., Truhlar D. G.. Status and Challenges of Density Functional Theory. Trends Chem. 2020;2(4):302–318. doi: 10.1016/j.trechm.2020.02.005. DOI
Apostolova, T. ; Artacho, E. ; Cleri, F. ; Cotelo, M. ; Crespillo, M. L. ; Da Pieve, F. ; Dimitriou, V. ; Djurabekova, F. ; Duffy, D. M. ; García, G. , et al. Tools for Investigating Electronic Excitation: Experiment and Multi-Scale Modelling Universidad Politécnica de Madrid. Instituto de Fusión Nuclear Guillermo Velarde: Madrid, 2021.
Brooks C. L., Case D. A., Plimpton S., Roux B., Van Der Spoel D., Tajkhorshid E.. Classical molecular dynamics. J. Chem. Phys. 2021;154:100401. doi: 10.1063/5.0045455. PubMed DOI
Medvedev, N. XTANT-3 [Computer Software]; Zenodo; 2023. 10.5281/zenodo.8392569 (accessed 23 Oct, 2025). DOI
“EPICS2025,” “EPICS2025,” (2025). https://nuclear.llnl.gov/EPICS/index.html (accessed 25 November 2025).
Monte Carlo Transport of Electrons and Photons, Jenkins, T. M. ; Nelson, W. R. ; Rindi, A. . Eds.; Springer US: Boston, MA, 1988.
Medvedev N., Akhmetov F., Rymzhanov R. A., Voronkov R., Volkov A. E.. Modeling time-resolved kinetics in solids induced by extreme electronic excitation. Adv. Theory Simul. 2022;5(8):2200091. doi: 10.1002/adts.202200091. DOI
Medvedev N.. Electronic nonequilibrium effect in ultrafast-laser-irradiated solids. Phys. Scr. 2024;99(1):015934. doi: 10.1088/1402-4896/ad13df. DOI
Medvedev N., Milov I.. Electron-phonon coupling in metals at high electronic temperatures. Phys. Rev. B. 2020;102(6):064302. doi: 10.1103/PhysRevB.102.064302. PubMed DOI PMC
Koskinen P., Mäkinen V.. Density-functional tight-binding for beginners. Comput. Mater. Sci. 2009;47(1):237–253. doi: 10.1016/j.commatsci.2009.07.013. DOI
Jeschke H. O., Garcia M. E., Bennemann K. H.. Microscopic analysis of the laser-induced femtosecond graphitization of diamond. Phys. Rev. B. 1999;60(6):R3701–R3704. doi: 10.1103/PhysRevB.60.R3701. DOI
Medvedev N., Tkachenko V., Lipp V., Li Z., Ziaja B.. Various damage mechanisms in carbon and silicon materials under femtosecond x-ray irradiation. 4open. 2018:1, 3. doi: 10.48550/arXiv.1805.07524. DOI
Cui M., Reuter K., Margraf J. T.. Obtaining Robust Density Functional Tight-Binding Parameters for Solids across the Periodic Table. J. Chem. Theory Comput. 2024;20(12):5276–5290. doi: 10.1021/acs.jctc.4c00228. PubMed DOI
Jeschke H. O., Garcia M. E., Bennemann K. H.. Theory for laser-induced ultrafast phase transitions in carbon. Appl. Phys. A. 1999;69:S49–S53. doi: 10.1007/s003399900340. DOI
Martyna G. J., Tuckerman M. E.. Symplectic reversible integrators: Predictor-corrector methods. J. Chem. Phys. 1995;102(20):8071–8077. doi: 10.1063/1.469006. DOI
“Materials Project,” “Materials Project,” (2025). https://next-gen.materialsproject.org/ (accessed 27 November 2025).
Medvedev N., Voronkov R., Volkov A. E.. Metallic water: Transient state under ultrafast electronic excitation. J. Chem. Phys. 2023;158(7):074501. doi: 10.1063/5.0139802. PubMed DOI
Ono M., Kasamatsu S., Gonome H.. First-principles study of instantaneous driving force on a lattice system by electronic excitation. J. Appl. Phys. 2025;138(7):73103. doi: 10.1063/5.0284600. DOI
Stukowski A.. Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool. Model. Simul. Mater. Sci. Eng. 2010;18(1):15012. doi: 10.1088/0965-0393/18/1/015012. DOI
Monkhorst H. J., Pack J. D.. Special points for Brillouin-zone integrations. Phys. Rev. B. 1976;13(12):5188–5192. doi: 10.1103/PhysRevB.13.5188. DOI
Ulian G., Valdrè G.. Crystal-chemical, vibrational and electronic properties of 1M-phlogopite K(Mg,Fe)3Si3AlO10(OH)2 from Density Functional Theory simulations. Appl. Clay Sci. 2023;246:107166. doi: 10.1016/j.clay.2023.107166. PubMed DOI PMC
Ulian G., Valdrè G.. Crystallographic, electronic and vibrational properties of 2D silicate monolayers. J. Appl. Crystallogr. 2025;58(Pt 2):349–362. doi: 10.1107/S1600576725000731. PubMed DOI PMC
Medvedev N., Kuglerová Z., Makita M., Chalupský J., Juha L.. Damage threshold in pre-heated optical materials exposed to intense X-rays. Opt. Mater. Express. 2023;13(3):808. doi: 10.1364/OME.480936. DOI
Powles J. G., Rickayzen G., Heyes D. M.. Temperatures: old, new and middle aged. Mol. Phys. 2005;103(10):1361–1373.
Grigoryan N. S., Zijlstra E. S., Garcia M. E.. Electronic origin of bond softening and hardening in femtosecond-laser-excited magnesium. New J. Phys. 2014;16(1):13002. doi: 10.1088/1367-2630/16/1/013002. DOI
Fukushima S., Dasgupta N., Kalia R. K., Nakano A., Shimamura K., Shimojo F., Vashishta P.. Photoinduced Phase Transition of Diamond: A Nonadiabatic Quantum Molecular Dynamics Study. J. Phys. Chem. Lett. 2025;16(36):9267–9272. doi: 10.1021/acs.jpclett.5c01332. PubMed DOI
Medvedev N., Volkov A. E.. Nonthermal acceleration of atoms as a mechanism of fast lattice heating in ion tracks. J. Appl. Phys. 2022;131(22):225903. doi: 10.1063/5.0095724. DOI
Hashemi-Nezhad S. R.. The triangular track contours in phlogopite mica detectors and discontinuity of the etchable damage. Nucl. Instruments Methods Phys. Res. Sect. B Beam Interact. With Mater. Atoms. 1998;142(1–2):98–110. doi: 10.1016/S0168-583X(98)00206-7. DOI
Lang, M. K. The Effect of Pressure on Ion Track Formation in Minerals (Combined Faculties for the Natural Science and for Mathematics of the Ruperto-Carola University of Heidelberg); Heidelberg, 2004.
Milov I., Lipp V., Ilnitsky D., Medvedev N., Migdal K., Zhakhovsky V., Khokhlov V., Petrov Y., Inogamov N., Semin S.. et al. Similarity in ruthenium damage induced by photons with different energies: From visible light to hard X-rays. Appl. Surf. Sci. 2020;501:143973. doi: 10.1016/j.apsusc.2019.143973. DOI
Medvedev N., Artímez Peña A.. Ultrafast X-ray induced damage and nonthermal melting in cadmium sulfide. Phys. Chem. Chem. Phys. 2025;27(16):8230–8237. doi: 10.1039/D5CP00525F. PubMed DOI