Operando Effects on the Structure and Dynamics of PtnSnm/γ-Al2O3from Ab Initio Molecular Dynamics and X-ray Absorption Spectra

2013 ◽  
Vol 117 (24) ◽  
pp. 12446-12457 ◽  
Author(s):  
Fernando D. Vila ◽  
John J. Rehr ◽  
Shelly D. Kelly ◽  
Simon R. Bare
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Absorption Spectra ◽  
Ab Initio Molecular Dynamics ◽  
X Ray ◽  
Structure And Dynamics ◽  
X Ray Absorption

scholarly journals Study of High-Temperature Behaviour of ZnO by Ab Initio Molecular Dynamics Simulations and X-ray Absorption Spectroscopy

Materials ◽  
2021 ◽  
Vol 14 (18) ◽  
pp. 5206
Author(s):  
Dmitry Bocharov ◽  
Inga Pudza ◽  
Konstantin Klementiev ◽  
Matthias Krack ◽  
Alexei Kuzmin
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Mean Square ◽  
Structural Anisotropy ◽  
X Ray ◽  
Temperature Dependences ◽  
Dynamics Simulations ◽  
X Ray Absorption

Wurtzite-type zinc oxide (w-ZnO) is a widely used material with a pronounced structural anisotropy along the c axis, which affects its lattice dynamics and represents a difficulty for its accurate description using classical models of interatomic interactions. In this study, ab initio molecular dynamics (AIMD) was employed to simulate a bulk w-ZnO phase in the NpT ensemble in the high-temperature range from 300 K to 1200 K. The results of the simulations were validated by comparison with the experimental Zn K-edge extended X-ray absorption fine structure (EXAFS) spectra and known diffraction data. AIMD NpT simulations reproduced well the thermal expansion of the lattice, and the pronounced anharmonicity of Zn–O bonding was observed above 600 K. The values of mean-square relative displacements and mean-square displacements for Zn–O and Zn–Zn atom pairs were obtained as a function of interatomic distance and temperature. They were used to calculate the characteristic Einstein temperatures. The temperature dependences of the O–Zn–O and Zn–O–Zn bond angle distributions were also determined.

scholarly journals Coordination Sphere of Lanthanide Aqua Ions Resolved with Ab Initio Molecular Dynamics and X-ray Absorption Spectroscopy

2021 ◽  
Vol 60 (5) ◽  
pp. 3117-3130
Author(s):  
Richard C. Shiery ◽  
John L. Fulton ◽  
Mahalingam Balasubramanian ◽  
Manh-Thuong Nguyen ◽  
Jun-Bo Lu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Absorption Spectroscopy ◽  
Coordination Sphere ◽  
Ab Initio Molecular Dynamics ◽  
X Ray ◽  
X Ray Absorption
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