Near-ideal strength in metal nanotubes revealed by atomistic simulations

2013 ◽  
Vol 103 (23) ◽  
pp. 231911 ◽  
Author(s):  
Mingfei Sun ◽  
Fei Xiao ◽  
Chuang Deng
Keyword(s):  
Atomistic Simulations ◽  
Ideal Strength ◽  
Metal Nanotubes

Atomistic Simulations for Multiscale Modeling in bcc Metals

1999 ◽  
Vol 121 (2) ◽  
pp. 120-125 ◽  
Author(s):  
John A. Moriarty ◽  
Wei Xu ◽  
Per So¨derlind ◽  
James Belak ◽  
Lin H. Yang ◽  
...  
Keyword(s):  
Multiscale Modeling ◽  
Strength Properties ◽  
Peierls Stress ◽  
Boundary Structure ◽  
Atomistic Simulations ◽  
Interatomic Potentials ◽  
Ideal Strength ◽  
Bcc Metals ◽  
Kink Pair ◽  
Grain Boundary Structure

Quantum-based atomistic simulations are being used to study fundamental deformation and defect properties relevant to the multiscale modeling of plasticity in bcc metals at both ambient and extreme conditions. Ab initio electronic-structure calculations on the elastic and ideal-strength properties of Ta and Mo help constrain and validate many-body interatomic potentials used to study grain boundaries and dislocations. The predicted Σ5 (310) [100] grain boundary structure for Mo has recently been confirmed in HREM measurements. The core structure, γ surfaces, Peierls stress, and kink-pair formation energies associated with the motion of a/2〈111〉 screw dislocations in Ta and Mo have also been calculated. Dislocation mobility and dislocation junction formation and breaking are currently under investigation.

scholarly journals Atomistic Simulations of Mechanics of Nanostructures

MRS Bulletin ◽  
2009 ◽  
Vol 34 (3) ◽  
pp. 160-166 ◽  
Author(s):  
Hanchen Huang ◽  
Helena Van Swygenhoven
Keyword(s):  
Deformation Mechanism ◽  
Bulk Material ◽  
Atomistic Simulations ◽  
Ideal Strength ◽  
Electronic Level ◽  
Nanostructure Materials ◽  
Common Features ◽  
Surfaces And Interfaces ◽  
Insight Into

AbstractNanostructures can be in the form of nanoparticles or nanograins, nanowires or nanotubes, and nanoplates or multilayers. These nanostructures may be used individually or embedded in a bulk material. In both cases, they share two common features. First, the small dimensions minimize or even eliminate the presence of defects. Second, nanostructures entail large surface or interface areas. The absence of defects makes nanostructure materials stronger than their bulk counterparts, leading to the eventual realization of ideal strength. The presence of surfaces and interfaces may either reduce or increase the strength. Atomistic simulations can provide insight into the deformation mechanism at the atomic and electronic level, something that is very difficult to obtain from experiments. This article describes generic features of nanostructures and summarizes the five areas presented in the articles in this issue.

Atomistic Simulation of Crack Initiation at Bi-Material Interface Edges

2007 ◽  
Vol 353-358 ◽  
pp. 969-972
Author(s):  
Fu Lin Shang ◽  
Takayuki Kitamura
Keyword(s):  
Crack Initiation ◽  
Atomistic Simulation ◽  
Simulation Models ◽  
Atomistic Simulations ◽  
Ideal Strength ◽  
Material Interface ◽  
Pair Potentials ◽  
Maximum Stresses ◽  
The Ideal ◽  
Onset Of Fracture

Atomistic simulations using molecular dynamics (MD) method are conducted to check the conditions of the onset of fracture at the interface edges with a variety of angles. The simulations are facilitated with model bi-material systems interacting with Morse pair potentials. Three simulation models are considered, i.e. the interface edges with angles 45°, 90° and 135°, respectively. The simulation results show that, at the instant of crack initiation, the maximum stresses along the interfaces reach the ideal strength of the interface; also, the interface energies just decrease to below the value of the intrinsic cohesive energy of the interface. And the onset of fracture at the interface edges with different geometries is controlled by the maximum stresses or the cohesive interfacial energy.

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