ReaxFF Molecular Dynamics Simulations of Hydroxylation Kinetics for Amorphous and Nano-Silica Structure, and Its Relations with Atomic Strain Energy

2015 ◽  
Vol 120 (1) ◽  
pp. 305-317 ◽  
Author(s):  
Jejoon Yeon ◽  
Adri C. T. van Duin
2018 ◽  
Vol 933 ◽  
pp. 297-303
Author(s):  
Si Yu Wei ◽  
Chang Wei Yao ◽  
Lei Wang ◽  
Dong Hui Yang

As a type of nanostructured material with nanosized porosity and ultrahigh specific surface area, nanoporous metals attract much attention in both industrial and theoretical fields. Through molecular dynamics simulations, the strain energy of nanoporous copper is investigated with special consideration on the effect of temperature and strain rate. First, with the variation of temperature and strain rate, the change of both stress and strain energy is plotted. Dislocation movement and structural response of nanoporous copper are explored in different stages of strain. Secondly, yield points under different conditions are analyzed to demonstrate the super plasticity of nanoporous copper. It is interesting that critical points appears. Based on above mentioned investigation, it is expected to provide a simple description on mechanical property and performance of nanoporous metals.


Materials ◽  
2019 ◽  
Vol 12 (5) ◽  
pp. 770 ◽  
Author(s):  
Xiaocui Fan ◽  
Zhiyuan Rui ◽  
Hui Cao ◽  
Rong Fu ◽  
Ruicheng Feng ◽  
...  

The periodicity and density of atomic arrangement vary with the crystal orientation, which results in different deformation mechanisms and mechanical properties of γ-TiAl. In this paper, the anisotropic characteristics for γ-TiAl with (100), ( 1 ¯ 10 ) and (111) surfaces during nanoindentation at 300 K have been investigated by molecular dynamics simulations. It is found that there is no obvious pop-in event in all load-depth curves when the initial plastic deformation of γ-TiAl samples occurs, because the dislocation nucleates before the first load-drop; while a peak appears in both the unloading curves of the ( 1 ¯ 10 ) and (111) samples due to the release of energy. Stacking faults, twin boundaries and vacancies are formed in all samples; however, interstitials are formed in the (100) sample, a stacking fault tetrahedron is formed in the (111) sample; and two prismatic dislocation loops with different activities are formed in the ( 1 ¯ 10 ) and (111) samples, respectively. It is also concluded that the values of the critical load, strain energy, hardness and elastic modulus for the (111) sample are the maximum, and for the (100) sample are the minimum. Furthermore, the orientation dependence of the elastic modulus is greater than the hardness and critical load.


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