scholarly journals Complex Structure of Molten NaCl–CrCl3 Salt: Cr–Cl Octahedral Network and Intermediate-Range Order

2021 ◽  
Vol 4 (4) ◽  
pp. 3044-3056
Author(s):  
Qing-Jie Li ◽  
David Sprouster ◽  
Guiqiu Zheng ◽  
Jörg C. Neuefeind ◽  
Alexander D. Braatz ◽  
...  
Keyword(s):  
Complex Structure ◽  
Range Order ◽  
Intermediate Range ◽  
Intermediate Range Order

scholarly journals The Complex Structure of Molten NaCl-CrCl3 Salt: Cr-Cl Octahedra Network and Intermediate-Range Order

2020 ◽  
Author(s):  
Qing-Jie Li ◽  
David Sprouster ◽  
Guiqiu Zheng ◽  
Jӧrg Neuefeind ◽  
Alex Braatz ◽  
...  
Keyword(s):  
Molten Salt ◽  
Complex Structure ◽  
Range Order ◽  
Interatomic Potentials ◽  
Intermediate Range ◽  
Ab Initio Simulations ◽  
Intermediate Range Order ◽  
Atomistic Models ◽  
Molten Salt Chemistry ◽  
Remarkable Agreement

The resurgence of the Molten-Salt Nuclear Reactors (MSR) creates interesting problems in molten-salt chemistry. As MSRs operate, the composition and physical properties of salts change because of fission and corrosion. Since Cr is the principal corrosion product and NaCl is a common constituent, we studied the atomic structure of molten NaCl-CrCl3. We found networks of CrCl3− 6 octahedra and an intermediate-range order with nonmonotonic temperature behavior in a remarkable agreement between measurements and ab initio simulations. Even though the corrosion results in minute quantities of dissolved Cr, the speciation of Cr could lead to changes in molten-salt properties in nuclear and solar salts. In particular, we found a much lower than expected melting temperature and a broad metastable liquid-solid coexistence phase. The availability of Cr isotopes with very different neutron-scattering properties makes Cr an ideal model multi-valent ion for experimental validation of new atomistic models such as neural network interatomic potentials.

scholarly journals Complex structure of molten NaCl-CrCl3 salt: octahedra network and intermediate-range order

2020 ◽  
Author(s):  
Alexander Braatz ◽  
Boris Khaykovich ◽  
Ju Li ◽  
David Sprouster ◽  
Guiqiu Zheng ◽  
...  
Keyword(s):  
Complex Structure ◽  
Range Order ◽  
Intermediate Range ◽  
Intermediate Range Order

scholarly journals The Complex Structure of Molten NaCl-CrCl3 Salt: Cr-Cl Octahedra Network and Intermediate-Range Order

2020 ◽  
Author(s):  
Qing-Jie Li ◽  
David Sprouster ◽  
Guiqiu Zheng ◽  
Jӧrg Neuefeind ◽  
Alex Braatz ◽  
...  
Keyword(s):  
Molten Salt ◽  
Complex Structure ◽  
Range Order ◽  
Interatomic Potentials ◽  
Intermediate Range ◽  
Ab Initio Simulations ◽  
Intermediate Range Order ◽  
Atomistic Models ◽  
Molten Salt Chemistry ◽  
Remarkable Agreement

The resurgence of the Molten-Salt Nuclear Reactors (MSR) creates interesting problems in molten-salt chemistry. As MSRs operate, the composition and physical properties of salts change because of fission and corrosion. Since Cr is the principal corrosion product and NaCl is a common constituent, we studied the atomic structure of molten NaCl-CrCl3. We found networks of CrCl3− 6 octahedra and an intermediate-range order with nonmonotonic temperature behavior in a remarkable agreement between measurements and ab initio simulations. Even though the corrosion results in minute quantities of dissolved Cr, the speciation of Cr could lead to changes in molten-salt properties in nuclear and solar salts. In particular, we found a much lower than expected melting temperature and a broad metastable liquid-solid coexistence phase. The availability of Cr isotopes with very different neutron-scattering properties makes Cr an ideal model multi-valent ion for experimental validation of new atomistic models such as neural network interatomic potentials.

Complex Structure of Molten NaCl-CrClx Salts: Octahedra Network and Intermediate-Range Order

2020 ◽  
Vol MA2020-02 (59) ◽  
pp. 2918-2918
Author(s):  
Boris Khaykovich ◽  
Qingjie Li ◽  
David J. Sprouster ◽  
Guiqiu Zheng ◽  
Alex Braatz ◽  
...  
Keyword(s):  
Complex Structure ◽  
Range Order ◽  
Intermediate Range ◽  
Intermediate Range Order

The intermediate-range order in molten and glassy GeSe2☆

1989 ◽  
Vol 32-33 ◽  
pp. 954-958 ◽  
Author(s):  
H IYETOMI ◽  
P VASHISHTA ◽  
R KALIA
Keyword(s):  
Range Order ◽  
Intermediate Range ◽  
Intermediate Range Order

Local and Intermediate-Range Order in Cesium Germanate Glass

1995 ◽  
Vol 29 (7) ◽  
pp. 549-553 ◽  
Author(s):  
P Armand ◽  
M Beno ◽  
A. J. G Ellison ◽  
G. S Knapp ◽  
D. L Price ◽  
...  
Keyword(s):  
Range Order ◽  
Germanate Glass ◽  
Intermediate Range ◽  
Intermediate Range Order

Intermediate-range order in permanently densified vitreousSiO2: A neutron-diffraction and molecular-dynamics study

1991 ◽  
Vol 43 (1) ◽  
pp. 1194-1197 ◽  
Author(s):  
S. Susman ◽  
K. J. Volin ◽  
D. L. Price ◽  
M. Grimsditch ◽  
J. P. Rino ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Neutron Diffraction ◽  
Range Order ◽  
Intermediate Range ◽  
Intermediate Range Order

Intermediate Range Order in Silicate Melts and Glasses: Computer Simulation Studies

2002 ◽  
Vol 754 ◽  
Author(s):  
Jürgen Horbach ◽  
Anke Winkler ◽  
Walter Kob ◽  
Kurt Binder
Keyword(s):  
Large Scale ◽  
Dynamic Properties ◽  
Range Order ◽  
Silicate Melts ◽  
Main Peak ◽  
Static Structure Factor ◽  
Static Structure ◽  
Intermediate Range ◽  
Intermediate Range Order ◽  
Computer Simulation Studies

ABSTRACTWe present the results of large scale computer simulations to discuss the structural and dynamic properties of silicate melts with the compositions (Na2O)(2·SiO2), (Na2O)(20·SiO2) and (Al2O3)(2·SiO2). We show that these systems exhibit additional intermediate range order as compared to silica (SiO2) where the characteristic intermediate length scales stem from the tetrahedral network structure. Furthermore we show that the sodium dynamics in the sodium silicate systems exhibits a very peculiar feature: the long–time decay of the incoherent intermediate scattering function can be described by a Kohlrausch law with a constant exponent β for q > qth whereby qth is smaller than the location of the main peak in the static structure factor for the Na–Na correlations.

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