Molecular dynamics simulation of the structure and properties for the CaO–SiO2 and CaO–Al2O3 systems

2015 ◽  
Vol 411 ◽  
pp. 145-151 ◽  
Author(s):  
Ting Wu ◽  
Shengping He ◽  
Yijie Liang ◽  
Qian Wang
2014 ◽  
Vol 1035 ◽  
pp. 502-507
Author(s):  
Li An Chen

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


2018 ◽  
Vol 268 ◽  
pp. 762-769 ◽  
Author(s):  
Chunhe Jiang ◽  
Kejiang Li ◽  
Jianliang Zhang ◽  
Qinghua Qin ◽  
Zhengjian Liu ◽  
...  

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