Understanding the elastic and thermal response in TiC-based ceramic-metal composite systems: First-principles and mechanical studies

Autor: M. Gaier, Kevin P. Plucknett, T.Z. Todorova, Josef W. Zwanziger

Publikováno v: Journal of Alloys and Compounds. 789:712-719

First-principles and experimental studies of fundamental mechanical (elastic moduli, Poisson ratio and hardness) and thermal (expansion coefficient) properties were compared to assess the responses in titanium carbide (TiC) based ceramic-metal (cerme

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::5e98cd7999363e78499ca7fc2eb6b9ca
https://doi.org/10.1016/j.jallcom.2019.03.092

ABINIT: Overview and focus on selected capabilities

Autor: Marc Torrent, Nicholas A. Pike, Fabien Bruneval, Henrique Pereira Coutada Miranda, Alessandra Romero, Fabio Ricci, Matteo Giantomassi, Alexandre Martin, Xavier Gonze, Yannick Gillet, Massimiliano Stengel, Lucas Baguet, François Bottin, Francesco Naccarato, Benoit Van Troeye, Tonatiuh Rangel, Olivier Gingras, Guido Petretto, Eric Bousquet, Bernard Amadon, Damien Caliste, Cyrus E. Dreyer, D. R. Hamann, Thomas Applencourt, Guillaume Brunin, Jules Denier, Josef W. Zwanziger, Miquel Royo, Gabriel Antonius, Jordan Bieder, Matthieu J. Verstraete, Julia Wiktor, Valentin Planes, Douglas C. Allan, Gérald Jomard, F. Jollet, Sergei Prokhorenko, Gian-Marco Rignanese, Geoffroy Hautier, Michiel van Setten, Michel Côté, Philippe Ghosez, J. Bouchet

Publikováno v: The Journal of Chemical Physics, Vol. 152, no.12, p. 124102 (2020)
BASE-Bielefeld Academic Search Engine
Recercat: Dipósit de la Recerca de Catalunya
Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Journal of Chemical Physics
Journal of Chemical Physics, 2020, 152, pp.124102. ⟨10.1063/1.5144261⟩
Journal of Chemical Physics, American Institute of Physics, 2020, 152, pp.124102. ⟨10.1063/1.5144261⟩
Recercat. Dipósit de la Recerca de Catalunya
instname
Digital.CSIC. Repositorio Institucional del CSIC
Dipòsit Digital de Documents de la UAB
Universitat Autònoma de Barcelona
The Journal of Chemical Physics

Paper published as part of the special topic on Electronic Structure Software
ABINIT is probably the first electronic-structure package to have been released under an open-source license about 20 years ago. It implements density functional theor

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dc5f9a012fda203a7866ae56c16c06c9
https://hdl.handle.net/2078.1/228535

The Abinit project: Impact, environment and recent developments

Autor: Jules Denier, Benoit Van Troeye, Guillaume Brunin, Miguel A. L. Marques, Yann Pouillon, Nicole Helbig, Alessandra Romero, Henrique Pereira Coutada Miranda, Alexandre Martin, William Lafargue-Dit-Hauret, Geoffroy Hautier, Jean-Michel Beuken, Michael Marcus Schmitt, Bernard Amadon, Olivier Gingras, Xavier Gonze, Kurt Lejaeghere, Cyril Martins, Gabriel Antonius, Xu He, Grégory Geneste, Nils Brouwer, Valentin Planes, Frédéric Arnardi, Jordan Bieder, Jean-Baptiste Charraud, J. Bouchet, Francesco Naccarato, Wei Chen, Yongchao Jia, F. Jollet, Kristin A. Persson, Michiel van Setten, Théo Cavignac, Marc Torrent, Fabien Bruneval, Lucas Baguet, Guido Petretto, Michel Côté, Philippe Ghosez, François Bottin, Fabio Ricci, D. R. Hamann, Josef W. Zwanziger, Yannick Gillet, Matthieu J. Verstraete, Gian-Marco Rignanese, Natalie Holzwarth, Sergei Prokhorenko, Eric Bousquet, G. Zérah, Matteo Giantomassi, Stefaan Cottenier

Publikováno v: Computer Physics Communications, Vol. 248, no.-, p. 107042 (2020)
Computer Physics Communications
Computer Physics Communications, Elsevier, 2020, 248, pp.107042. ⟨10.1016/j.cpc.2019.107042⟩
Computer Physics Communications, 2020, 248, pp.107042. ⟨10.1016/j.cpc.2019.107042⟩

Abinit is a material- and nanostructure-oriented package that implements density-functional theory (DFT) and many-body perturbation theory (MBPT) to find, from first principles, numerous properties including total energy, electronic structure, vibrat

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::753ab5b20b4bc5c3f8cd1c1ad1b75100
https://hdl.handle.net/2078.1/225653

Tuning the creep rates of binary Al alloys by considering the effects of the stacking faults, alloying elements, and elastic moduli: a first-principles study

Autor: T.Z. Todorova, Josef W. Zwanziger

Publikováno v: Canadian Journal of Chemistry. 96:755-759

Using first-principles calculations, the effects of intrinsic stacking faults, elastic moduli, and diffusivity on the creep rates of aluminum alloys Al–X (X = Sc, Nb, or Mo) have been investigated. The calculated stacking fault energies of dilute A

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::5a8ad7fdc262eab1094fa17efaa1d64d
https://doi.org/10.1139/cjc-2017-0605

125Te NMR Probes of Tellurium Oxide Crystals: Shielding-Structure Correlations

Autor: Josef W. Zwanziger, Ulrike Werner-Zwanziger, Mounesha N. Garaga

Publikováno v: Inorganic Chemistry. 57:892-898

The local environments around tellurium atoms in a series of tellurium oxide crystals were probed by 125Te solid-state NMR spectroscopy. Crystals with distinct TeOn units (n from 3 to 6), including Na2TeO3, α-TeO2 and γ-TeO2, Te2O(PO4)2, K3LaTe2O9,

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ef406dfa84bbca1bafc682fae04e86cc
https://doi.org/10.1021/acs.inorgchem.7b02913