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.

Modeling Radiation Effects on the Fracture Process in Simplified Nuclear Glass

2011 ◽  
Vol 488-489 ◽  
pp. 154-157 ◽  
Author(s):  
Le Hai Kieu ◽  
Jean Marc Delaye ◽  
Claude Stolz
Keyword(s):  
Molecular Dynamics ◽  
Fracture Toughness ◽  
Young’S Modulus ◽  
Radiation Effects ◽  
Fracture Process ◽  
Elastic Limit ◽  
Young's Modulus ◽  
Fracture Mechanisms ◽  
Classical Molecular Dynamics ◽  
Molecular Dynamics Calculations

Experimentally, the evolution of several mechanic properties (hardness, density, Young’s modulus, fracture toughness) is observed in nuclear glasses under irradiation. In this work, classical molecular dynamics calculations are performed to better understand fracture mechanisms in simplified nuclear glasses at atomistic scale and to explain the radiation effects. Fractures are simulated in more disordered glasses, representative of irradiated samples, to reveal radiation effects. We observe a lower elastic limit and a greater plasticity in the irradiated glass that can explain its larger fracture toughness.

On the structure of biomedical silver-doped phosphate-based glasses from molecular dynamics simulations

2014 ◽  
Vol 16 (39) ◽  
pp. 21135-21143 ◽  
Author(s):  
Richard I. Ainsworth ◽  
Jamieson K. Christie ◽  
Nora H. de Leeuw
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations

First-principles and classical molecular dynamics simulations have been carried out on undoped and silver-doped phosphate-based glasses with 50 mol% P2O5, 0–20 mol% Ag2O, and varying amounts of Na2O and CaO.

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