Research output: Contribution to journal › Article › peer-review
Ab Initio Molecular Dynamics Simulation of the Superionic State in Pb0.78Sr0.19K0.03F1.97 Solid Solution: Behavioral Features of the Fluorine Ion Sublattice. / Петров, Андрей Витальевич; Цзи, Цяньлун; Мурин, Игорь Васильевич; Иванов-Шиц, Алексей Кириллович.
In: Crystallography Reports, Vol. 69, No. 2, 19.07.2024, p. 220-225.Research output: Contribution to journal › Article › peer-review
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TY - JOUR
T1 - Ab Initio Molecular Dynamics Simulation of the Superionic State in Pb0.78Sr0.19K0.03F1.97 Solid Solution: Behavioral Features of the Fluorine Ion Sublattice
AU - Петров, Андрей Витальевич
AU - Цзи, Цяньлун
AU - Мурин, Игорь Васильевич
AU - Иванов-Шиц, Алексей Кириллович
PY - 2024/7/19
Y1 - 2024/7/19
N2 - Abstract: The structural and transport features of the behavior of the fluorine ion sublattice of Pb0.78Sr0.19K0.03F1.97 solid solution have been studied by the ab initio molecular dynamics method. It is shown that the local diffusion of fluorine anions changes with the nature of dopant atom, which is consistent with the experimental transport characteristics.
AB - Abstract: The structural and transport features of the behavior of the fluorine ion sublattice of Pb0.78Sr0.19K0.03F1.97 solid solution have been studied by the ab initio molecular dynamics method. It is shown that the local diffusion of fluorine anions changes with the nature of dopant atom, which is consistent with the experimental transport characteristics.
UR - https://www.mendeley.com/catalogue/4b5fab5c-5a51-3306-a582-a3c35f9f3641/
U2 - 10.1134/s1063774524600145
DO - 10.1134/s1063774524600145
M3 - Article
VL - 69
SP - 220
EP - 225
JO - Crystallography Reports
JF - Crystallography Reports
SN - 1063-7745
IS - 2
ER -
ID: 122276126