caa a22 4500 378890107 CHVBK 20180305123452.0 cr unu---uuuuu 161128e20040601xx s 000 0 eng 10.1524/zkri.219.6.339.34641 doi (NATIONALLICENCE)gruyter-10.1524/zkri.219.6.339.34641 Putting the squeeze on NaCl: modelling and simulation of the pressure driven B1-B2 phase transition [Elektronische Daten] [Stefano Leoni, Dirk Zahn] We used a geometric approach to derive models for the transition B1 (NaCl) to B2 (CsCl) type structure. This enabled us to construct several dynamical transition states, corresponding to different mechanistic pathways. From this, transition trajectories were obtained, which served as starting points for path sampling molecular dynamics simulations. We point out the difference of this approach from approaches based on energy calculations, and demonstrate that a preferred mechanism can be clearly discriminated. © 2004 Oldenbourg Wissenschaftsverlag GmbH Crystallography nationallicence Inorganic chemistry nationallicence Organic chemistry nationallicence Leoni Stefano aut Zahn Dirk aut Zeitschrift für Kristallographie - Crystalline Materials De Gruyter Oldenbourg 219/6(2004-06-01), 339-344 2194-4946 219:6<339 2004 219 zkri https://doi.org/10.1524/zkri.219.6.339.34641 text/html Onlinezugriff via DOI 1 research article jats NATIONALLICENCE 856 40 https://doi.org/10.1524/zkri.219.6.339.34641 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Leoni Stefano aut NATIONALLICENCE 700 1- Zahn Dirk aut NATIONALLICENCE 773 0- Zeitschrift für Kristallographie - Crystalline Materials De Gruyter Oldenbourg 219/6(2004-06-01), 339-344 2194-4946 219:6<339 2004 219 zkri CC0 http://creativecommons.org/publicdomain/zero/1.0 nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-gruyter