scholarly journals Fracture toughness of sodium aluminosilicate hydrate (NASH) gels: Insights from molecular dynamics simulations

2020 ◽  
Vol 127 (16) ◽  
pp. 165107 ◽  
Author(s):  
Gideon A. Lyngdoh ◽  
Sumeru Nayak ◽  
Rajesh Kumar ◽  
N. M. Anoop Krishnan ◽  
Sumanta Das
Keyword(s):  
Molecular Dynamics ◽  
Fracture Toughness ◽  
Molecular Dynamics Simulations ◽  
Sodium Aluminosilicate ◽  
Dynamics Simulations ◽  
Sodium Aluminosilicate Hydrate

scholarly journals A modified random network model for P2O5–Na2O–Al2O3–SiO2 glass studied by molecular dynamics simulations

RSC Advances ◽  
2021 ◽  
Vol 11 (12) ◽  
pp. 7025-7036
Author(s):  
Yaxian Zhao ◽  
Jincheng Du ◽  
Xin Cao ◽  
Chong Zhang ◽  
Gang Xu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Network Model ◽  
Structural Model ◽  
Random Network ◽  
Sio2 Glass ◽  
Sodium Aluminosilicate ◽  
Aluminosilicate Glasses ◽  
Dynamics Simulations ◽  
Glass Compositions

(A) A modified structural model proposed for P2O5-bearing sodium aluminosilicate glasses. (B) Degree of preferred connection (DPC) of different T–O–T network linkage for LAP, MAP and HAP glass compositions with various P2O5 content.

Simulation by classical molecular dynamics of the influence of radiation effects on the fracture behavior of simplified nuclear glasses

2012 ◽  
Vol 1475 ◽  
Author(s):  
Le-Hai Kieu ◽  
Jean-Marc Delaye ◽  
Claude Stolz
Keyword(s):  
Molecular Dynamics ◽  
Fracture Toughness ◽  
Molecular Dynamics Simulations ◽  
Radiation Effects ◽  
Fracture Behavior ◽  
Elastic Limit ◽  
Experimental Results ◽  
Displacement Cascades ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations

ABSTRACTClassical molecular dynamics simulations were used to compare the fracture behavior of pristine and disordered specimens of a simplified nuclear glass. The disordered specimen is prepared in order to mimic the effects of accumulating displacement cascades. It is characterized by a decreasing Boron coordination and an increasing Na concentration in a modifying role. We observe an enhancement of the plasticity of the disordered glass and a decrease of the elastic limit, resulting in greater fracture toughness. The simulation findings are consistent with experimental results.

Molecular dynamics simulations on fracture toughness of Al2O3-SiO2 glass-ceramics

2019 ◽  
Vol 162 ◽  
pp. 277-280 ◽  
Author(s):  
Binghui Deng ◽  
Jian Luo ◽  
Jason T. Harris ◽  
Charlene M. Smith ◽  
Matthew E. McKenzie
Keyword(s):  
Molecular Dynamics ◽  
Fracture Toughness ◽  
Molecular Dynamics Simulations ◽  
Glass Ceramics ◽  
Sio2 Glass ◽  
Dynamics Simulations

scholarly journals Fracture toughness of calcium–silicate–hydrate from molecular dynamics simulations

2015 ◽  
Vol 419 ◽  
pp. 58-64 ◽  
Author(s):  
M. Bauchy ◽  
H. Laubie ◽  
M.J. Abdolhosseini Qomi ◽  
C.G. Hoover ◽  
F.-J. Ulm ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Fracture Toughness ◽  
Molecular Dynamics Simulations ◽  
Calcium Silicate ◽  
Calcium Silicate Hydrate ◽  
Dynamics Simulations

scholarly journals Fracture Toughness of Silicate Glasses: Insights from Molecular Dynamics Simulations

2015 ◽  
Vol 1757 ◽  
Author(s):  
Yingtian Yu ◽  
Bu Wang ◽  
Young Jea Lee ◽  
Mathieu Bauchy
Keyword(s):  
Molecular Dynamics ◽  
Fracture Toughness ◽  
Crack Propagation ◽  
Fracture Energy ◽  
Molecular Dynamics Simulations ◽  
Silicate Glasses ◽  
Atomic Mechanism ◽  
Amorphous Silicate ◽  
Dynamics Simulations ◽  
Silicate Materials

ABSTRACTUnderstanding, predicting and eventually improving the resistance to fracture of silicate materials is of primary importance to design new glasses that would be tougher, while retaining their transparency. However, the atomic mechanism of the fracture in amorphous silicate materials is still a topic of debate. In particular, there is some controversy about the existence of ductility at the nano-scale during the crack propagation. Here, we present simulations of the fracture of three archetypical silicate glasses using molecular dynamics. We show that the methodology that is used provide realistic values of fracture energy and toughness. In addition, the simulations clearly suggest that silicate glasses can show different degrees of ductility, depending on their composition.

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