scholarly journals The effect of CaO(MgO) on the structure and properties of aluminosilicate system by molecular dynamics simulation

2018 ◽  
Vol 268 ◽  
pp. 762-769 ◽  
Author(s):  
Chunhe Jiang ◽  
Kejiang Li ◽  
Jianliang Zhang ◽  
Qinghua Qin ◽  
Zhengjian Liu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Structure And Properties

Structure and Properties of the GeAsS Glasses from Ab initio Calculations

2014 ◽  
Vol 1035 ◽  
pp. 502-507
Author(s):  
Li An Chen
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Bond Angle ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Angle Distribution ◽  
Structure And Properties ◽  
Bond Angle Distribution ◽  
Pair Distribution Functions

The structure and properties of the GexAsxS100-2x have been studied by ab initio molecular dynamics simulation. By calculating the pair distribution functions, bond angle distribution functions, we analyze the structure and properties of the alloys. Calculations show that Ge and As are all well combined with S atoms. When x is smaller than 25.0 the binding increases with x , when x is larger than 25.0 the binding decreases with increasing x . The intervention of As atom does not affect the GeS2 formation in Ge40As40S80

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