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Mathematisch-Naturwissenschaftliche FakultätInstitut für Geologie und Mineralogie

Publikationen

2022

  • Jahn, S., 2022. Molecular simulations of oxide and silicate melts and glasses, Rev. Mineral. Geochem. 87, 193–227. https://doi.org/10.2138/rmg.2022.87.05

  • Sahle, C.J., de Clermont Gallerande, E., Niskanen, J., Longo, A., Elbers, M., Schroer, M.A., Sternemann, C., Jahn, S., 2022. Hydration in aqueous NaCl, Phys. Chem. Chem. Phys. 24, 16075–16084. https://doi.org/10.1039/d2cp00162d

2021

  • Elbers, M., Schmidt, C., Sternemann, C., Sahle, C., Jahn, S., Albers, C., Sakrowski, R., Gretarsson, H., Sundermann, M., Tolan, M., Wilke, M., 2021. Ion association in hydrothermal aqueous NaCl solutions: Implications for the microscopic structure of supercritical water, Phys. Chem. Chem. Phys. 23, 14845-14856.

  • Sun, M., Jahn, S., Peng, H., Zhang, X., Wang, T., Kowalski, P.M., 2021. Properties of irradiated sodium borosilicate glasses from experiment and atomistic simulations, J. Am. Ceram. Soc. 104, 4479-4491.

  • Pozdnyakova, I., Roik, O., Drewitt, J.W.E., Bytchkov, A., Kargl, F., Jahn, S., Brassamin, S., Hennet, L., 2021. Structure of levitated Si-Ge melts studied by high-energy x-ray diffraction in combination with reverse Monte Carlo simulations, J. Phys.: Condens. Matter 33, 244002.

  • Martirosyan, N., Efthimiopoulos, I., Pennacchioni, L., Wirth, R., Jahn, S., Koch-Müller, M., 2021. Effect of cationic substitution on the pressure-induced phase transitions in calcium carbonate, Am. Mineral. 106, 549-558.

  • L. Bohatý, O. Lux, H.-J. Eichler, H. Rhee, A.A. Kaminskii, P. Becker: Stimulated Raman scattering (SRS) in α-AlOOH (Diaspore). Cryst. Res. Technol. 56 (2021) 2100055 (10 pp.).

  • D. Brüning, T. Fröhlich, D. Gorkov, I. Císařová, Y. Skourski, L. Rossi, B. Bryant, S. Wiedmann, M. Meven, A. Ushakov, S. V. Streltsov, D. Khomskii, P. Becker, L. Bohatý, M. Braden, M., T. Lorenz:  Multiple field-induced phases in the frustrated triangular magnet Cs3Fe2Br9. Phys. Rev. B 104 (2021) 064418 (12pp.).

  • S. Biesenkamp, D. Gorkov, W. Schmidt, K. Schmalzl, Y. Sidis, P. Becker, L. Bohatý, M. Braden: Chiral order and multiferroic domain relaxation in NaFeGe2O6. Phys. Rev. B 104 (2021) 174405 (12pp.).

  • S. Biesenkamp, D. Gorkov, D. Brüning, A. Bertin, T. Fröhlich, X. Fabrèges, A. Gukasov, M. Meven, P. Becker, L. Bohatý, T. Lorenz, M. Braden:
    Single Crystal investigations on the multiferroic material LiFe(WO4)2. Phys. Rev. B 103 (2021) 134412 (10 pp.).

  • I. Němec, I. Matulková, W. Krumbe, L. Andersen, I. Císařová, J. Kroupa, P. Němec, L. Bohatý, P. Becker:
    Linear and nonlinear optical properties, pyroelectricity and vibrational spectroscopy of polar guanidinium hydrogen phosphite, GuH2PO3, and hydrogen selenite, GuHSeO3. Opt. Mater. 111 (2021) 110722 (10 pp).

2020

  • Stefanski, J., Jahn, S., 2020. Yttrium speciation in subduction-zone fluids from ab initio molecular dynamics simulations, Solid Earth 11, 767-789.

  • S. Biesenkamp, N. Qureshi, Y. Sidis, P. Becker, L. Bohatý, M. Braden:
    Structural dimerization in the commensurate magnetic phases of NaFe(WO4)2 and MnWO4. Phys. Rev. B 102 (2020) 144429 (10 pp.).

  • P. Warzanowski, N. Borgwardt, K. Hopfer, T. C. Koethe, P. Becker, V. Tsurkan, A Loidl, M. Hermanns, P. H. M. van Loosdrecht, M. Grüninger:
    Multiple spin-orbit excitons and the electronic structure of α-RuCl3. Phys. Rev. Res. 2 (2020) 042007(R) (7pp.).

  • A. Revelli, M. Moretti Sala, G. Monaco, C. Hickey, P. Becker, F. Freund, A. Jesche, P. Gegenwart, T. Eschmann. F.L. Buessen, S. Trebst, P.H.M. van Loosdrecht, J. van den Brink, M. Grüninger:
    Fingerprints of Kitaev physics in the magnetic excitations of honeycomb iridates. Phys. Rev. Res. 2 (2020) 043094 (15 pp.).

  • D. Brüning, T. Fröhlich, M. Langenbach, T. Leich, M. Meven, P. Becker, L. Bohatý, M. Grüninger, M. Braden, T. Lorenz: Magnetoelectric coupling in the mixed erythrosiderite [(NH4)1-xKx]2[FeCl5(H2O)]. Phys. Rev. B 102 (2020) 054413 (11 pp).

  • A.A. Kaminskii, L. Bohatý, H.J. Eichler, O. Lux, H. Rhee, M. Burianek, P. Becker: Stimulated Raman scattering in melilite-type crystals Ca2MgSi2O7 and Ca2Ga2SiO7. Cryst. Res. Technol. 54 (2020) 2000038 (12 pp).

  • O. Bak, T.S. Holstad, Y. Tan, H. Lu, D.M. Evans, B. Wang, J.P.V. McConville, P. Becker, L. Bohatý, I. Lukyanchuk, V.M. Vinokur, A.T.J. van Helvoort, J.M. Gregg, L.-Q. Chen, D. Meier, A. Gruverman:
    Observation of Unconventional Dynamics of Ferroelectric Domain Walls in Lead Germanate Pb5Ge3O11. Adv. Funct. Mater. 30 (2020), 2000284 (6 pp).

  • A. Sahasrabudhe, D.A.S. Kaib, S. Reschke, R. German, T.C. Koethe, J. Buhot, D. Kamenskyi, C. Hickey, P. Becker, V. Tsurkan, A. Loidl, S.H. Do, K.Y. Choi, M. Grüninger, S.M. Winter, Zhe Wang, R. Valentí, P.H.M. van Loosdrecht:
    High-field quantum disordered state in α-RuCl3: Spin flips, bound states, and multi-particle continuum, Phys. Rev. B 101 (2020), 140410(R) (6 pp).

  • L. Ritterbach, P. Becker: Temperature and humidity dependent formation of CaSO4·xH2O (x = 0...2) phases. Global Planet. Change 187 (2020), 103132 (11 pp).

  • Liu, H., Chen, W., Pan, R., Shan, Z., Qiao, A., Drewitt, J.W.E., Hennet, L., Jahn, S., Langstaff, D.P., Chass, G.A., Tao, H., Yue, Y., Greaves, G.N., 2020. From molten calcium aluminates through phase transitions to cement phases, Adv. Sci. 7, 1902209.

  • Binnie. S.A., K. R. Reicherter,  P. Victor, G. Gonzalez, A. Binnie, K. Niemann, F.M. Stuart, C. Lenting, S. Heinze, S.P.H.T. Freeman, T. J. Dunai (2020) The Origins and Implications of Paleochannels in Hyperarid Regions: The Northern Atacama Desert, Chile. Global and Planetary Change. 185, 103083,https://doi.org/10.1016/j.gloplacha.2019.103083

2019

  • Giese, C. C., Ten Kate, I. L., Plümper, O., King, H. E., Lenting, C., Liu, Y., & Tielens, A. G. (2019). The evolution of polycyclic aromatic hydrocarbons under simulated inner asteroid conditions. Meteoritics & Planetary Science, 54(9), 1930-1950. https://doi.org/10.1111/maps.13359

  • R.B. Versteeg, C. Boguschewski, P. Becker, P.H.M. van Loosdrecht: Inelastic light scattering in the spin cluster Mott insulator Cu2OSeO3. Phys. Rev. B 100 (2019) 224426 (9pp).

  • Drewitt, J.W.E., Jahn, S., Hennet, L., 2019. Configurational constraints on glass formation in the liquid calcium aluminate system, J. Stat. Mech. 2019, 104012.

  • R.B. Versteeg, J. Zhu, C. Boguschewski, F. Sekiguchi, A. Saharasbudhe, K. Budzinauskas, P. Padmanabhan, P. Becker, D.I. Khomskii,  P.H.M. van Loosdrecht:
    Coupled dynamics of long-range and cluster-internal spin order in the cluster Mott insulator Cu2OSeO3. Phys. Rev. B 100 (2019) 064401 (6 pp).

  • A. Revelli, C.C. Loo. D. Kiese, P. Becker, T. Fröhlich, T. Lorenz, M. Moretti Sala, G. Monaco, F.L. Buessen, J. Attig, M. Hermanns, S.V. Streltsov, D.I. Khomskii, J. van den Brink, M. Braden, P.H.M. van Loosdrecht, S. Trebst, A. Paramekanti, M. Grüninger:
    Spin-orbit entangled j = ½ moments in Ba2CeIrO6: A frustrated fcc quantum magnet. Phys. Rev. B 100 (2019) 085139 (10 pp).

  • M. Kloda, I. Matulková, I. Císařová, P. Becker, L. Bohatý, P. Němec, R. Gyepes, I. Němec:
    Cocrystals of 2-aminopyrimidine with boric acid - crystal engineering of a novel NLO active crystal. Crystals 9 (2019) 403 (15 pp).

  • L. Bohatý, L. Bayarjargal, L. Andersen, P. Held, P. Becker:
    Triclinic pedial sarcosinium hydrogen L(+)tartrate - crystal growth, pyroelectricity, thermal expansion and linear optical properties. Cryst. Res. Technol. 54 (2019) 1900040 (11 pp).

  • Mookherjee, M., Panero, W. R.,Wunder, B., Jahn, S., 2019. Anomalous elastic behavior of phase Egg, AlSiO3(OH), at high pressures, Am. Mineral. 104, 130-139.

  • Ch.P. Grams, S. Kopatz, D. Brüning, S. Biesenkamp, P. Becker, L. Bohatý, T. Lorenz, J. Hemberger: Domain dynamics in LiCuVO4: Evidence for polarized nanoregions. Scientific Reports 9 (2019) 4391.

  • L. Bohatý, I. Matulková, I. Císařová, I. Němec, H. Schneeberger, A.A. Kaminskii, P. Becker: Crystal growth, thermal expansion, pyroelectricity and vibrational spectroscopy of barium antimony tartrate, Ba[Sb2((+)C4H2O6)2]·3H2O. Opt. Materials 91 (2019) 70-79.

  • A. Revelli, M. Moretti Sala, G. Monaco, P. Becker, L. Bohatý, M. Hermanns, T. Koethe, T. Fröhlich, P. Warzanowski, T. Lorenz, S.V. Streltsov, P.H.M. Van Loosdrecht, D.I. Khomskii, J. van den Brink, M. Grüninger: Resonant inelastic x-ray incarnation of Young's double-slit experiment Science Advances 5 (2019) eaav4020.

  • Efthimiopoulos, I., Germer, M., Jahn, S., Harms, M., Reichmann, H. J., Speziale, S., Schade, U., Sieber, M., Koch-Müller, M., 2018. Effects of hydrostaticity on the structural stability of carbonates at lower mantle pressures: the case study of dolomite, High Press. Res. 39, 36-49.

2018

  • Leitzke, F. P., Fonseca, R. O. C., Göttlicher, J., Steininger, R., Jahn, S., Prescher, C., Lagos, M., 2018. Ti K-edge XANES study on the coordination number and oxidation state of titanium in pyroxene, olivine, armalcolite, ilmenite, and silicate glass during mare basalt petrogenesis, Contrib. Mineral. Petrol. 173, 103.

  • Sahle, C. J., Niskanen, J., Gilmore, K., Jahn, S., 2018. Exchange-correlation functional dependence of the O 1s excitation spectrum of water, J. Electron. Spectrosc. Relat. Phenom. 222, 57-62.

  • Schmidt, C., Watenphul, A., Jahn, S., Schäpan, I., Scholten, L., Newville, M. G., Lanzirotti, A., 2018. Copper complexation and solubility in high-temperature hydrothermal fluids: a combined study by Raman, X-ray fluorescence, and X-ray absorption spectroscopies and ab initio molecular dynamics simulations, Chem. Geol. 494, 69-79.

  • Stefanski, J., Schmidt, C., Jahn, S., 2018. Aqueous sodium hydroxide (NaOH) solutions at high pressure and temperature: insights from in situ {Raman} spectroscopy and ab initio molecular dynamics simulations, Phys. Chem. Chem. Phys. 20, 21629-21639.

  • R.B. Versteeg, J. Zhu, P. Padmanabhan, C. Boguschewski, R. German, M. Goedecke, P. Becker, P.H.M. van Loosdrecht: A tunable time-resolved spontaneous Raman spectroscopy setup for probing ultrafast collective excitation and quasiparticle dynamics in complex matter. Structural Dynamics 5 (2018) 044301 (16 pp)

  • T. Fröhlich, J. Stein, L. Bohatý, P. Becker, A. Gukasov, M. Braden: Structural and magnetic phase transitions in Cs2[FeCl5(H2O)]. J. Phys.: Cond. Matter 30 (2018) 295403 (10 pp).

  • A.A. Kaminskii, L. Bohatý, E. Libowitzky, H. Rhee, O. Lux, H.J. Eichler, R. Kleinschrodt, H. Yoneda, A. Shirakawa, P. Becker: Spodumene, α-LiAlSi2O6 – a new natural SRS-active crystal with three χ(3)-promoting vibrational modes. Opt. Materials 78 (2018) 235-246.

2017

  • Bohatý, L.,  Ochrombel, R.,  Liebertz, J., Becker, P., 2017. Linear electrooptic effect of the monoclinic polar bismuth triborate BiB3O6. Cryst. Res. Technol. 52, 1600250 (7 pp).

  • M.A. Prosnikov, V.Yu. Davydov, A.N. Smirnov, M.P. Volkov, R.V. Pisarev, P. Becker, L. Bohatý: Lattice and spin dynamics in a low-symmetry antiferromagnet NiWO4. Phys. Rev. B 96 (2017) 014428 (10 pp).

  • Cerantola, V., Bykova, E., Kupenko, I., Merlini, M., Ismailova, L., McCammon, C., Bykov, M., Chumakov, A.I., Petitgirard, S., Kantor, I., Svitlyk, V., Jacobs, J., Hanfland, M., Mezouar, M., Prescher, C., Rüffer, R., Prakapenka, V.B., Dubrovinsky, L., 2017. Stability of iron-bearing carbonates in the deep Earth’s interior. Nat. Commun. 8, 15960.

  • Drewitt, J. W. E., Barnes, A. C., Jahn, S., Kohn, S. C., Walter, M. J., Novikov, A. N., Neuville, D. R., Fischer, H. E., Hennet, L., 2017. Structure of liquid tricalcium aluminate, Phys. Rev. B 95, 064203.

  • Efthimiopoulos, I., Jahn, S., Kuras, A., Schade, U., Koch-Müller, M., 2017. Combined high-pressure and high-temperature vibrational studies of dolomite: phase diagram and evidence of a new distorted modification, Phys. Chem. Minerals 44, 465-476.

  • Gou, H., Zhu, L., Huang, H., Biswas, A., Keefer, D.W., Brian, L., Prescher, C., Yang, L., Kim, D.Y., Ward, M.D., Wang, S., Oganov, A., Epshteyn, A., Badding, J. V, Timothy, A., 2017. From Linear Molecular Chains to Extended Polycyclic Networks : Polymerization of Dicyanoacetylene. Chem. Mater. in press.

  • Kaminskii, A. A., Rhee, H., Eichler, H. J., Lux, O., Němec, I., Yoneda, H., Shirakawa, A., Becker, P., Bohatý, L., 2017 Observation of stimulated Raman scattering in polar tetragonal crystals of barium antimony tartrate  trihydrate, Ba[Sb2((+)C4H2O6)2]·3H2O. Ann. Phys. 529, 1600295.

  • Künzel, D., Wagner, J., Jahn, S., 2017. Ni partitioning between metal and silicate melts: an exploratory ab initio molecular dynamics study, Chem. Geol. 461, 47-53.

  • Loiko, P., Becker, P., Bohatý, L., Liebald, Ch., Peltz, M., Vernay, S., Rytz, D., Serres, J. M., Mateos, X., Wang, Y., Xu, X., Xu, J., Major, A., Baranov, A., Griebner, U., Petrov, V., 2017. Sellmeier equations, group velocity dispersion, and thermo-optic dispersion formulas for CaLnAlO4 (Ln = Y, Gd) laser host crystals. Optics Letters 42, 2275-2278.

  • Müller, J., Efthimiopoulos, I., Jahn, S., Koch-Müller, M., 2017. Effect of temperature on the pressure-induced spin transition in siderite and iron-bearing magnesite: a Raman spectroscopy study, Eur. J. Mineral. 29, 785-793.

  • Němec, I., Matulková, I., Held, P., Li, D., Kroupa, J., Bohatý, L.,  Becker, P., 2017. Crystal growth, crystal structure, vibrational spectroscopy linear and nonlinear optical properties of guanidinium phosphates. Optical Mat. 69 420-431.

  • Nielsen, M.B., Ceresoli, D., Jørgensen, J.-E., Prescher, C., Prakapenka, V.B., Bremholm, M., 2017. Experimental evidence for pressure-induced first order transition in cerium nitride from B1 to B10 structure type. J. Appl. Phys. 121, 25903.

  • Nisr, C., Leinenweber, K., Prakapenka, V., Prescher, C., Tkachev, S., Shim, S.-H.D., 2017. Phase transition and equation of state of dense hydrous silica up to 63 GPa. J. Geophys. Res. Solid Earth 122. doi:10.1002/2016JB013608

  • Prescher, C., Fomin, Y.D., Prakapenka, V.B., Stefanski, J., Trachenko, K., Brazhkin, V. V, 2017. Experimental evidence of the Frenkel line in supercritical neon. Phys. Rev. B 95, 134114.

  • Prescher, C., Prakapenka, V. B., Stefanski, J., Jahn, S., Skinner, L. B., Wang, Y., 2017. Beyond sixfold coordinated Si in SiO2 glass at ultrahigh pressures, PNAS 114, 10041-10046.

  • Sahle, C. J., Niskanen, J., Schmidt, C., Stefanski, J., Gilmore, K., Forov, Y., Jahn, S., Wilke, M., Sternemann, C., 2017. Cation hydration in supercritical NaOH and HCl aqueous solutions, J. Phys. Chem. B 121, 11383-11389.

  • Yusenko, K. V., Bykova, E., Bykov, M., Gromilov, S.A., Kurnosov, A. V., Prescher, C., Prakapenka, V.B., Crichton, W.A., Hanfland, M., Margadonna, S., Dubrovinsky, L.S., 2017. High-pressure high-temperature stability of hcp-IrxOs1−x (x = 0.50 and 0.55) alloys. J. Alloys Compd. 700, 198–207.

  • Wagner, J., Haigis, V., Leydier, M., Bytchkov, A., Cristiglio, V., Fischer, H. E., Sadiki, N., Zanghi, D., Hennet, L., Jahn, S., 2017. The structure of Y- and La-bearing aluminosilicate glasses and melts: a combined molecular dynamics and diffraction study, Chem. Geol. 461, 23-33.

  • Wagner, J., Künzel, D., Haigis, V., Jahn, S., 2017. Trace element partitioning between silicate melts - a molecular dynamics approach, Geochim. Cosmochim. Acta 205, 245-255.

  • Zhang, Y., Liu, X., Shieh, S.R., Bao, X., Xie, T., Wang, F., Zhang, Z., Prescher, C., Prakapenka, V.B., 2017. Spinel and post ‑ spinel phase assemblages in Zn 2 TiO 4 : an experimental and theoretical study. Phys. Chem. Miner. 44, 109–123.

2016

  • Becker, P., Libowitzky, E., Kleinschrodt, R. &  Bohatý, L.: Linear optical properties and Raman spectroscopy of natural fluorapatite. Cryst. Res. Technol. 51 (2016) 282-289.

  • Dubrovinskaia, N., Dubrovinsky, L., Solopova, N.A., Abakumov, A., Turner, S., Hanfland, M., Bykova, E., Bykov, M., Prescher, C., Prakapenka, V.B., Petitgirard, S., Chuvashova, I., Gasharova, B., Mathis, Y., Ershov, P., Snigireva, I., Snigirev, A., 2016. Terapascal static pressure generation with ultrahigh yield strength nanodiamond. Sci. Adv. 2, e1600341

  • Grüneberger, A. M., Schmidt, C., Jahn, S., Rhede, D., Loges, A., Wilke, M., 2016. Interpretation of Raman spectra of the zircon-hafnon solid solution, Eur. J. Mineral. 28, 721-733.

  • Holbein, S., Ackermann, M., Chapon, L., Steffens, P., Gukasov, A., Sazonov, A., Breunig, O., Sanders, Y., Becker, P., Bohatý, L., Lorenz, T. & Braden, M.: Strong magnetoelastic coupling at the transition from harmonic to anharmonic order in NaFe(WO4)2 with 3d5 configuration. Phys.Rev. B 94 (2016) 104423-1/14.

  • Ismailova, L., Bykova, E., Bykov, M., Cerantola, V., Mccammon, C., Ballaran, T.B., Bobrov, A., Sinmyo, R., Dubrovinskaia, N., Glazyrin, K., Liermann, H., Kupenko, I., Hanfland, M., Prescher, C., Prakapenka, V., Svitlyk, V., Dubrovinsky, L., 2016. Stability of Fe , Al-bearing bridgmanite in the lower mantle and synthesis of pure Fe-bridgmanite. Sci. Adv. 2, e1600427.

  • Kaminskii, A. A., Bohatý, L., Lux, O., Rhee, H., Eichler, H. J., Libowitzky, E., Kleinschrodt, R., Yoneda, H., Shirakawa, A. & Becker, P.: Stimulated Raman scattering in natural crystals of fluorapatite, Ca5(PO4)3F. Laser & Photonics Reviews 10, 814-825.

  • Koch-Müller, M., Jahn, S., Birkholz, N., Ritter, E., Schade, U., 2016. Phase transitions in the system CaCO3 at high P and T determined by in-situ vibrational spectroscopy in diamond-anvil cells and first-principles simulations, Phys. Chem. Minerals 43, 545-561.

  • Liu, M., Jacob, A., Schmetterer, C., Masset, P. J., Hennet, L., Fischer, H. E., Kozaily, J., Jahn, S., Gray-Weale, A., 2016. From atomic structure to excess entropy: A neutron diffraction and density functional theory study of CaO-Al2O3-SiO2 melts, J. Phys.: Condens. Matter 28, 135102.

  • Liu, J., Lin, J.-F., Prakapenka, V., Prescher, C., Yoshino, T., 2016. Phase relations of Fe3C and Fe7C3 up to 185 GPa and 5200 K: Implication for the stability of iron carbide in the Earth’s core. Geophys. Res. Lett. 43, 12,415-12,422.

  • Lv, M., Liu, X., Shieh, S.R., Xie, T., Wang, F., Prescher, C., Prakapenka, V.B., 2016. Equation of state of synthetic qandilite Mg2TiO4 at ambient temperature. Phys. Chem. Miner. 43, 1–6.

  • McCammon, C., Caracas, R., Glazyrin, K., Potapkin, V., Kantor, A., Sinmyo, R., Prescher, C., Kupenko, I., Chumakov, A., Dubrovinsky, L., 2016. Sound velocities of bridgmanite from density of states determined by nuclear inelastic scattering and first-principles calculations. Prog. Earth Planet. Sci. 3, 10.

  • Müller, J., Speziale, S., Efthimiopoulos, I., Jahn, S., Koch-Müller, M., 2016. Raman spectroscopy of siderite at high pressure: Evidence for a sharp spin transition, Am. Mineral. 101, 2638-2644.

  • Spiekermann, G., Wilke, M., Jahn S., 2016. Structural and dynamical properties of supercritical H2O-SiO2 fluids studied by ab initio molecular dynamics. Chem. Geol. 426, 85-94.

  • Sun, X., Cordier, P., Taupin, V., Fressengeas, C., Jahn, S., 2016. Continuous description of a grain boundary in olivine from atomic scale simulations: the role of disclinations, Phil. Mag. 96, 1757-1772.

  • Wagner, J., Adjaoud, O., Marquardt, K., Jahn, S., 2016. Anisotropy of self-diffusion in forsterite grain boundaries derived from molecular dynamics simulations, Contrib. Mineral. Petrol. 171, 98.