caa a22 4500 463223039 CHVBK 20180405153218.0 cr unu---uuuuu 170326e20070301xx s 000 0 eng 10.1007/s10853-006-0816-y doi (NATIONALLICENCE)springer-10.1007/s10853-006-0816-y Optimized hydrogen positions for aluminium and iron containing hydroxide minerals [Elektronische Daten] [Alexander Chroneos, Nicholas Ashley, Kaajal Desai, John Maguire, R. Grimes] The structures of a number of hydroxide and oxyhydroxide minerals have previously been reported without the hydrogen positions explicitly defined. Here we use two atomic scale computer simulation techniques, one based on classical ionic potentials, the other on density functional theory (DFT), to predict these positions. The aim is not only to provide data that can be used as the basis for future experimental structure optimizations but also model parameters that can be used to predict complex hydroxide structures. The efficacy of the approach is demonstrated through the comparison of predicted and experimental data for minerals whose hydrogen positions are known. Springer Science+Business Media, LLC, 2007 Chroneos Alexander Department of Materials, Imperial College, SW7 2BP, London, UK aut Ashley Nicholas Department of Materials, Imperial College, SW7 2BP, London, UK aut Desai Kaajal Department of Materials, Imperial College, SW7 2BP, London, UK aut Maguire John AFRL/MLMR, Air Force Research Laboratory, 45433, Wright Patterson AFB, OH, USA aut Grimes R. Department of Materials, Imperial College, SW7 2BP, London, UK aut Journal of Materials Science Kluwer Academic Publishers-Plenum Publishers; http://www.springer-ny.com 42/6(2007-03-01), 2024-2029 0022-2461 42:6<2024 2007 42 10853 https://doi.org/10.1007/s10853-006-0816-y text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10853-006-0816-y text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Chroneos Alexander Department of Materials, Imperial College, SW7 2BP, London, UK aut NATIONALLICENCE 700 1- Ashley Nicholas Department of Materials, Imperial College, SW7 2BP, London, UK aut NATIONALLICENCE 700 1- Desai Kaajal Department of Materials, Imperial College, SW7 2BP, London, UK aut NATIONALLICENCE 700 1- Maguire John AFRL/MLMR, Air Force Research Laboratory, 45433, Wright Patterson AFB, OH, USA aut NATIONALLICENCE 700 1- Grimes R. Department of Materials, Imperial College, SW7 2BP, London, UK aut NATIONALLICENCE 773 0- Journal of Materials Science Kluwer Academic Publishers-Plenum Publishers; http://www.springer-ny.com 42/6(2007-03-01), 2024-2029 0022-2461 42:6<2024 2007 42 10853 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer