Atomistic Studies of Intrinsic Crack-Tip Plasticity

MRS Bulletin ◽  
2000 ◽  
Vol 25 (5) ◽  
pp. 35-38 ◽  
Author(s):  
Diana Farkas
Keyword(s):  
Plastic Deformation ◽  
Energy Dissipation ◽  
Atomistic Simulation ◽  
Experimental Studies ◽  
Crack Tip ◽  
Atomic Level ◽  
Simulation Studies ◽  
Precise Understanding ◽  
Crack Tip Plasticity ◽  
Insight Into

One of the most interesting unsolved problems in fracture mechanics is the precise understanding of the energy-dissipation mechanisms that occur as a crack advances. In most cases, this energy-release rate is many times the surface energy created. One of the main reasons for this difference is the fact that plastic deformation can occur in the crack-tip region as dislocations nucleate and are emitted from the crack tip. Experimental studies provide little insight into the precise mechanisms for this process because they cannot reach the atomistic scale. For example, a crack that may seem experimentally sharp, and therefore indicative of brittle fracture, may not be sharp at the atomic level. Continuum mechanics has a similar limitation, since the assumptions of elasticity theory usually break down in the crack-tip region. Atomistic simulation studies provide researchers an opportunity to obtain precise atomic configurations in the crack-tip region under various loading conditions and to observe the basic energy-dissipation mechanisms.

Passive Balancing of Rotor Systems Using Pendulum Balancers

2008 ◽  
Vol 130 (4) ◽  
Author(s):  
Roland Horvath ◽  
George T. Flowers ◽  
Jerry Fausz
Keyword(s):  
Simulation Model ◽  
Dynamic Characteristics ◽  
Recent Literature ◽  
Experimental Studies ◽  
Simulation Studies ◽  
Additional Insight ◽  
Rotor Systems ◽  
Rolling Balls ◽  
Insight Into

Passive balancing techniques have received a great deal of attention in recent literature, with much of this work focused on ball balancer systems. However, for certain applications, balancing systems that use pendulums rather than rolling balls may offer distinctly improved balancing precision. This investigation seeks to provide additional insight into the performance and expected behavior of such systems. A simulation model is developed for a pendulum balancer system with isotropic supports and analyzed in detail. The influence of shaft location and friction on balancing effectiveness is considered and evaluated. In this regard, the dynamic characteristics of a pendulum balancer system are analyzed and compared to a similar ball balancer system. The conclusions and observations from the analysis and simulation studies are demonstrated and tested in a series of experimental studies.

scholarly journals Direct atomistic simulation of brittle-to-ductile transition in silicon single crystals

2010 ◽  
Vol 1272 ◽  
Author(s):  
Dipanjan Sen ◽  
Alan Cohen ◽  
Aidan P. Thompson ◽  
Adri Van Duin ◽  
William A. Goddard III ◽  
...  
Keyword(s):  
Single Crystals ◽  
Atomistic Simulation ◽  
Large Scale ◽  
Elevated Temperatures ◽  
Experimental Studies ◽  
Crack Tip ◽  
Threshold Value ◽  
Atomic Scale ◽  
Brittle To Ductile Transition ◽  
First Time

AbstractSilicon is an important material not only for semiconductor applications, but also for the development of novel bioinspired and biomimicking materials and structures or drug delivery systems in the context of nanomedicine. For these applications, a thorough understanding of the fracture behavior of the material is critical. In this paper we address this issue by investigating a fundamental issue of the mechanical properties of silicon, its behavior under extreme mechanical loading. Earlier experimental work has shown that at low temperatures, silicon is a brittle material that fractures catastrophically like glass once the applied load exceeds a threshold value. At elevated temperatures, however, the behavior of silicon is ductile. This brittle-to-ductile transition (BDT) has been observed in many experimental studies of single crystals of silicon. However, the mechanisms that lead to this change in behavior remain questionable, and the atomic-scale phenomena are unknown. Here we report for the first time the direct atomistic simulation of the nucleation of dislocations from a crack tip in silicon only due to an increase of the temperature, using large-scale atomistic simulation with the first principles based ReaxFF force field. By raising the temperature in a computational experiment with otherwise identical boundary conditions, we show that the material response changes from brittle cracking to emission of a dislocation at the crack tip, representing evidence for a potential mechanisms of dislocation mediated ductility in silicon.

scholarly journals Shedding light on the nature of the catalytically active species in photocatalytic reactions using Bi2O3 semiconductor

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Paola Riente ◽  
Mauro Fianchini ◽  
Patricia Llanes ◽  
Miquel A. Pericàs ◽  
Timothy Noël
Keyword(s):  
Experimental Studies ◽  
Heterogeneous Photocatalysis ◽  
Active Species ◽  
Organic Transformations ◽  
Alkyl Bromides ◽  
Catalytically Active ◽  
Visible Light Driven ◽  
Photocatalytic Reactions ◽  
Insight Into ◽  
Photocatalytic Processes

AbstractThe importance of discovering the true catalytically active species involved in photocatalytic systems allows for a better and more general understanding of photocatalytic processes, which eventually may help to improve their efficiency. Bi2O3 has been used as a heterogeneous photocatalyst and is able to catalyze several synthetically important visible-light-driven organic transformations. However, insight into the operative catalyst involved in the photocatalytic process is hitherto missing. Herein, we show through a combination of theoretical and experimental studies that the perceived heterogeneous photocatalysis with Bi2O3 in the presence of alkyl bromides involves a homogeneous BinBrm species, which is the true photocatalyst operative in the reaction. Hence, Bi2O3 can be regarded as a precatalyst which is slowly converted in an active homogeneous photocatalyst. This work can also be of importance to mechanistic studies involving other semiconductor-based photocatalytic processes.

Atomic-level insight into reasonable design of metal-based catalysts for hydrogen oxidation in alkaline electrolytes

2021 ◽  
Author(s):  
Lulu An ◽  
Xu Zhao ◽  
Tonghui Zhao ◽  
Deli Wang
Keyword(s):  
Fuel Cell ◽  
Anion Exchange ◽  
Hydrogen Oxidation ◽  
Anion Exchange Membrane ◽  
Atomic Level ◽  
Alkaline Electrolytes ◽  
Exchange Membrane ◽  
Kinetics Of ◽  
Insight Into ◽  
Hydrogen Utilization

Anion exchange membrane fuel cell (AEMFC) is becoming highly attractive for hydrogen utilization owing to the advantages of employing economic catalysts in alkaline electrolytes. Nevertheless, the kinetics of anodic hydrogen...

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