Browsing by Subject "ENERGIES"

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  • De Backer, A.; Domain, C.; Becquart, C. S.; Luneville, L.; Simeone, D.; Sand, A. E.; Nordlund, K. (2018)
    The impacts of ions and neutrons in metals cause cascades of atomic collisions that expand and shrink, leaving microstructure defect debris, i.e. interstitial or vacancy clusters or loops of different sizes. In De Backer et al (2016 Europhys. Lett. 115 26001), we described a method to detect the first morphological transition, i.e. the cascade fragmentation in subcascades, and a model of primary damage combining the binary collision approximation and molecular dynamics (MD). In this paper including W, Fe, Be, Zr and 20 other metals, we demonstrate that the fragmentation energy increases with the atomic number and decreases with the atomic density following a unique power law. Above the fragmentation energy, the cascade morphology can be characterized by the cross pair correlation functions of the multitype point pattern formed by the subcascades. We derive the numbers of pairs of subcascades and observed that they follow broken power laws. The energy where the power law breaks indicates the second morphological transition when cascades are formed by branches decorated by chaplets of small subcascades. The subcascade interaction is introduced in our model of primary damage by adding pairwise terms. Using statistics obtained on hundreds of MD cascades in Fe, we demonstrate that the interaction of subcascades increases the proportion of large clusters in the damage created by high energy cascades. Finally, we predict the primary damage of 500 keV Fe ion in Fe and obtain cluster size distributions when large statistics of MD cascades arc not feasible.
  • Lehtola, Susi (2020)
    Knowledge of the repulsive behavior of potential energy curves V (R) at R -> 0 is necessary for understanding and modeling irradiation processes of practical interest. V (R) is in principle straightforward to obtain from electronic structure calculations; however, commonly used numerical approaches for electronic structure calculations break down in the strongly repulsive region due to the closeness of the nuclei. In this work, we show by comparison to fully numerical reference values that a recently developed procedure [S. Lehtola, J. Chem. Phys. 151, 241102 (2019)] can be employed to enable accurate linear combination of atomic orbitals calculations of V (R) even at small R by a study of the seven nuclear reactions He-2 (sic) Be, HeNe (sic) Mg, Ne-2 (sic) Ca, HeAr (sic) Ca, MgAr (sic) Zn, Ar-2 (sic) Kr, and NeCa (sic) Zn.
  • Leverentz, Hannah R.; Siepmann, J. Ilja; Truhlar, Donald G.; Loukonen, Ville; Vehkamäki, Hanna (2013)
  • Antchev, G.; Aspell, P.; Atanassov, I.; Avati, V.; Baechler, J.; Berardi, V.; Berretti, M.; Bossini, E.; Bottigli, U.; Bozzo, M.; Broulim, P.; Buzzo, A.; Cafagna, F. S.; Campanella, C. E.; Catanesi, M. G.; Csanad, M.; Csoergo, T.; Deile, M.; De Leonardis, F.; D'Orazio, A.; Doubek, M.; Eggert, K.; Eremin, V.; Ferro, F.; Fiergolski, A.; Garcia, F.; Georgiev, V.; Giani, S.; Grzanka, L.; Guaragnella, C.; Hammerbauer, J.; Heino, J.; Karev, A.; Kaspar, J.; Kopal, J.; Kundrat, V.; Lami, S.; Latino, G.; Lauhakangas, R.; Linhart, R.; Lippmaa, E.; Lippmaa, J.; Lokajicek, M. V.; Losurdo, L.; Lo Vetere, M.; Lucas Rodriguez, F.; Macri, M.; Mercadante, A.; Minafra, N.; Minutoli, S.; Naaranoja, T.; Nemes, F.; Niewiadomski, H.; Oliveri, E.; Oljemark, F.; Orava, R.; Oriunno, M.; Österberg, K.; Palazzi, P.; Palocko, L.; Passaro, V.; Peroutka, Z.; Petruzzelli, V.; Politi, T.; Prochazka, J.; Prudenzano, F.; Quinto, M.; Radermacher, E.; Radicioni, E.; Ravotti, F.; Robutti, E.; Ropelewski, L.; Ruggiero, G.; Saarikko, H.; Scribano, A.; Smajek, J.; Snoeys, W.; Sodzawiczny, T.; Sziklai, J.; Taylor, C.; Turini, N.; Vacek, V.; Welti, J.; Wyszkowski, P.; Zielinski, K. (2015)
    The TOTEM experiment has made a precise measurement of the elastic proton proton differential cross-section at the centre-of-mass energy root s = 8 TeV based on a high-statistics data sample obtained with the beta* = 90 m optics. Both the statistical and systematic uncertainties remain below 1%, except for the t-independent contribution from the overall normalisation. This unprecedented precision allows to exclude a purely exponential differential cross-section in the range of four-momentum transfer squared 0.027 <vertical bar t vertical bar <0.2 GeV2 with a significance greater than 7 sigma. Two extended parametrisations, with quadratic and cubic polynomials in the exponent, are shown to be well compatible with the data. Using them for the differential cross-section extrapolation to t = 0, and further applying the optical theorem, yields total cross-section estimates of (101.5 +/- 2.1) mb and (101.9 +/- 2.1) mb, respectively, in agreement with previous TOTEM measurements. (C) 2015 The Authors. Published by Elsevier B.V.
  • The CMS collaboration; Sirunyan, A. M.; Eerola, P.; Kirschenmann, H.; Pekkanen, J.; Voutilainen, M.; Havukainen, J.; Heikkilä, J. K.; Järvinen, T.; Karimäki, V.; Kinnunen, R.; Lampén, T.; Lassila-Perini, K.; Laurila, S.; Lehti, S.; Lindén, T.; Luukka, P.; Mäenpää, T.; Siikonen, H.; Tuominen, E.; Tuominiemi, J.; Tuuva, T. (2018)
    A search is presented for pair production of heavy vector-like T and B quarks in proton-proton collisions at A root s = 13 TeV. The data sample corresponds to an integrated luminosity of 35.9 fb(-1), collected with the CMS detector at the CERN LHC in 2016. Pair production of T quarks would result in a wide range of final states, since vector-like T quarks of charge 2e/3 are predicted to decay to bW, tZ, and tH. Likewise, vector-like B quarks are predicted to decay to tW, bZ, and bH. Three channels are considered, corresponding to final states with a single lepton, two leptons with the same sign of the electric charge, or at least three leptons. The results exclude T quarks with masses below 1140-1300 GeV and B quarks with masses below 910-1240 GeV for various branching fraction combinations, extending the reach of previous CMS searches by 200-600 GeV.
  • Elm, Jonas; Hyttinen, Noora; Lin, Jack J.; Kurten, Theo; Prisle, Nonne L. (2019)
    The physical properties of small straight-chain dicarboxylic acids are well known to exhibit even/odd alternations with respect to the carbon chain length. For example, odd numbered diacids have lower melting points and higher saturation vapor pressures than adjacent even numbered diacids. This alternation has previously been explained in terms of solid-state properties, such as higher torsional strain of odd number diacids. Using quantum chemical methods, we demonstrate an additional contribution to this alternation in properties resulting from gas-phase dimer formation. Due to a combination of hydrogen bond strength and torsional strain, dimer formation in the gas phase occurs efficiently for glutaric acid (CS) and pimelic acid (C7) but is unfavorable for succinic acid (C4) and adipic acid (C6). Our results indicate that a significant fraction of the total atmospheric gas-phase concentration of glutaric and pimelic acid may consist of dimers.