Doping disorder and the reduction–doping process in LiSrPO4

2017 ◽  
Vol 19 (40) ◽  
pp. 27731-27738 ◽  
Author(s):  
Ricardo D. S. Santos ◽  
Marcos V. dos S. Rezende
Keyword(s):  
Rare Earth ◽  
Energy Minimization ◽  
Theoretical Study ◽  
Lattice Energy ◽  
Atomistic Simulations

A systematic theoretical study was performed on trivalent and divalent rare-earth (RE) dopant ions in the LiSrPO4 structure, using atomistic simulations based on lattice energy minimization.

A theoretical study of wrinkle propagation in graphene with flower-like grain boundaries

2021 ◽  
Author(s):  
Zihui Zhao ◽  
Yafei Wang ◽  
Changguo Wang
Keyword(s):  
Grain Boundaries ◽  
Theoretical Study ◽  
Atomistic Simulations ◽  
Dynamic Surface ◽  
Surface Wrinkle

This study investigated dynamic surface wrinkle propagation across a series of flower-like rotational grain boundaries (GBs) in graphene using theoretical solutions and atomistic simulations. It was found that there was...

Theoretical Study of Mixed LiLnX4(Ln = La, Dy; X = F, Cl, Br, I) Rare Earth/Alkali Halide Complexes

2000 ◽  
Vol 39 (26) ◽  
pp. 6001-6008 ◽  
Author(s):  
Cornelis Petrus Groen ◽  
Ad Oskam ◽  
Attila Kovács
Keyword(s):  
Rare Earth ◽  
Alkali Halide ◽  
Theoretical Study ◽  
Halide Complexes

Theoretical study of phase forming of NaZn13-type rare-earth intermetallics

2002 ◽  
Vol 15 (2) ◽  
pp. 109-120 ◽  
Author(s):  
Hong Chang ◽  
Nanxian Chen ◽  
Jingkui Liang ◽  
Guanghui Rao
Keyword(s):  
Rare Earth ◽  
Theoretical Study ◽  
Rare Earth Intermetallics

scholarly journals Assessment and optimization of the fast inertial relaxation engine (fire) for energy minimization in atomistic simulations and its implementation in lammps

2020 ◽  
Vol 175 ◽  
pp. 109584 ◽  
Author(s):  
Julien Guénolé ◽  
Wolfram G. Nöhring ◽  
Aviral Vaid ◽  
Frédéric Houllé ◽  
Zhuocheng Xie ◽  
...  
Keyword(s):  
Energy Minimization ◽  
Atomistic Simulations

scholarly journals Rare-Earth Orthophosphates From Atomistic Simulations

2019 ◽  
Vol 7 ◽  
Author(s):  
Yaqi Ji ◽  
Piotr M. Kowalski ◽  
Philip Kegler ◽  
Nina Huittinen ◽  
Nigel A. Marks ◽  
...  
Keyword(s):  
Rare Earth ◽  
Atomistic Simulations

Study of Nanocutting Using Atomic Model

2008 ◽  
Vol 33-37 ◽  
pp. 963-968
Author(s):  
Chun Yi Chu ◽  
Chung Ming Tan ◽  
Yung Chuan Chiou
Keyword(s):  
Molecular Dynamics ◽  
Energy Minimization ◽  
Atomic Scale ◽  
Scale Model ◽  
Atomistic Simulations ◽  
Cutting Depth ◽  
Cutting Deformation ◽  
Simulation Results ◽  
Model Approach

The stress induced in a workpiece under nanocutting are analyzed by an atomic-scale model approach that is based on the energy minimization. Certain aspects of the deformation evolution during the process of nanocutting are addressed. This method needs less computational efforts than traditional molecular dynamics (MD) calculations. The simulation results demonstrate that the microscopic cutting deformation mechanism in the nanocutting process can be regarded as the instability of the crystalline structure in our atomistic simulations and the surface quality of the finished workpiece varies with the cutting depth.

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