Mechanism of the pressure induced reconstructive transformation of KCl from the NaCl type to the CsCl type structure
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| 024 | 7 | 0 | |a 10.1524/zkri.219.6.345.34638 |2 doi |
| 035 | |a (NATIONALLICENCE)gruyter-10.1524/zkri.219.6.345.34638 | ||
| 245 | 0 | 0 | |a Mechanism of the pressure induced reconstructive transformation of KCl from the NaCl type to the CsCl type structure |h [Elektronische Daten] |c [Dirk Zahn, Stefano Leoni] |
| 520 | 3 | |a The mechanism of the B1-B2 reconstructive phase transition in KCl is elucidated by a combination of geometric modeling and path sampling molecular dynamics simulations. Even for the limited size of the simulation system collective movements of the ions are found to be disfavored. Instead, the phase transition is observed to be initiated by a small nucleus, which grows in the course of the transition process. Both phases are separated by an interface exhibiting a B33 structure. | |
| 540 | |a © 2004 Oldenbourg Wissenschaftsverlag GmbH | ||
| 690 | 7 | |a Crystallography |2 nationallicence | |
| 690 | 7 | |a Inorganic chemistry |2 nationallicence | |
| 690 | 7 | |a Organic chemistry |2 nationallicence | |
| 700 | 1 | |a Zahn |D Dirk |4 aut | |
| 700 | 1 | |a Leoni |D Stefano |4 aut | |
| 773 | 0 | |t Zeitschrift für Kristallographie - Crystalline Materials |d De Gruyter Oldenbourg |g 219/6(2004-06-01), 345-347 |x 2194-4946 |q 219:6<345 |1 2004 |2 219 |o zkri | |
| 856 | 4 | 0 | |u https://doi.org/10.1524/zkri.219.6.345.34638 |q text/html |z Onlinezugriff via DOI |
| 908 | |D 1 |a research article |2 jats | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1524/zkri.219.6.345.34638 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Zahn |D Dirk |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Leoni |D Stefano |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Zeitschrift für Kristallographie - Crystalline Materials |d De Gruyter Oldenbourg |g 219/6(2004-06-01), 345-347 |x 2194-4946 |q 219:6<345 |1 2004 |2 219 |o zkri | ||
| 900 | 7 | |b CC0 |u http://creativecommons.org/publicdomain/zero/1.0 |2 nationallicence | |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-gruyter | ||