scholarly journals The impact of chemical order on defect transport in mixed pyrochlores

2019 ◽  
Vol 21 (11) ◽  
pp. 5956-5965 ◽  
Author(s):  
Blas P. Uberuaga ◽  
Romain Perriot ◽  
Ghanshyam Pilania
Keyword(s):  
Molecular Dynamics ◽  
Oxygen Vacancy ◽  
Defect Structure ◽  
Molecular Dynamics Method ◽  
Cation Ordering ◽  
Chemical Order ◽  
Accelerated Molecular Dynamics ◽  
The Impact ◽  
The Relationship ◽  
Dynamics Method

Using temperature accelerated dynamics, an accelerated molecular dynamics method, we examine the relationship between composition and cation ordering and defect transport in the mixed pyrochlore Gd2(Ti1−xZrx)2O7, using the oxygen vacancy as a representative defect structure.

Molecular Dynamics of the Properties of Fluid Film Induced by Fluid-Solid Interaction Potential Strength in Wedge Nanochannel

2014 ◽  
Vol 574 ◽  
pp. 133-137
Author(s):  
Yan Jia ◽  
Ping Ge Qu
Keyword(s):  
Molecular Dynamics ◽  
Interaction Potential ◽  
Interaction Strength ◽  
Potential Interaction ◽  
Molecular Dynamics Method ◽  
Fluid Film ◽  
Potential Strength ◽  
The Impact ◽  
Fluid Solid Interaction ◽  
Dynamics Method

Molecular dynamics method is applied to study the influence of fluid-solid interaction potential on the properties of fluid film in wedge nanochannel. The pressure and density are studied for a variety of potential interaction strength between the liquid and the solid. The impact of potential interaction strength between the liquid and the solid on the pressure is limitation. The density alongydirection is affected by the potential interaction strength. As the potential interaction strength is weak, the density of liquids can be affected easily.

Simulation of the Oriented Crystallisation of Cu/Pd(001) Amorphous Film

2006 ◽  
Vol 115 ◽  
pp. 311-314
Author(s):  
A.A. Dmitriev ◽  
Alexander V. Evteev ◽  
V.M. Ievlev ◽  
A.T. Kosilov ◽  
Elena V. Levchenko
Keyword(s):  
Molecular Dynamics ◽  
Defect Structure ◽  
Amorphous Film ◽  
Molecular Dynamics Method ◽  
Crystal Lattices ◽  
Elastic Stresses ◽  
Complex Defect ◽  
Cu Film ◽  
Dynamics Method ◽  
Formed Structure

Crystallisation processes of amorphous Cu-film on Pd(001) substrate have been investigated by molecular dynamics method. It has been established that the formed structure has tetragonal distortions; the elastic stresses caused by dimensional misfit of crystal lattices of the substrate and the film lead to the formation of complex defect structure changing during the annealing.

Molecular Dynamics of the Flow Properties of Liquids in Wedge Nanochannel

2014 ◽  
Vol 945-949 ◽  
pp. 908-913
Author(s):  
Yan Jia ◽  
Yu Shen
Keyword(s):  
Molecular Dynamics ◽  
Solid Wall ◽  
Molecular Dynamics Method ◽  
Fluid Film ◽  
Maximum Pressure ◽  
Flow Properties ◽  
Simulation Region ◽  
The Impact ◽  
Dynamics Method

Molecular dynamics method is applied to study the influence of velocity on the properties of fluid film in wedge nanochannel. Studies have shown that: in wedge nanochannel the impact of velocity of solid wall on the maximum pressure in the simulation region is limitation. After the pressure in the simulation region reaches the maximum, it is not increase with the velocity of lower solid wall rising. Due to molecules accumulation the average number of molecules in the simulation region enhance with the velocity of solid wall rising.

scholarly journals Density of Liquid Lead as Function of Temperature and Pressure Based on the Molecular Dynamics Method

2018 ◽  
Vol 1 (1) ◽  
pp. 1
Author(s):  
Muhammad Abdul Bashar Imanullah ◽  
Artoto Arkundato ◽  
Endhah Purwandari
Keyword(s):  
Molecular Dynamics ◽  
Morse Potential ◽  
Mass Density ◽  
Simulation Method ◽  
Molecular Dynamics Method ◽  
Liquid Lead ◽  
Simulation Research ◽  
Temperature And Pressure ◽  
The Relationship ◽  
Dynamics Method

Simulation research has been carried out to obtain the formula for mass density of liquid lead as a function of temperature and pressure. The simulation method used is the molecular dynamics method. The potential energy used in the simulation is the Morse potential. From the simulation, it is found that the relationship between the mass density of liquid lead and temperature and pressure can be expressed in the equation pPb = 11233 - 0,9217 x T for pressure 1 – 5 atm and pPb = 11233 x 0,9213 x T for pressure 7 atm in units kg/m.

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