scholarly journals Mechanical Properties and Fracture Dynamics of Silicene Membranes

2013 ◽  
Vol 1549 ◽  
pp. 99-107 ◽  
Author(s):  
Tiago Botari ◽  
Eric Perim ◽  
P. A. S. Autreto ◽  
Ricardo Paupitz ◽  
Douglas S. Galvao
Keyword(s):  
Mechanical Properties ◽  
Materials Science ◽  
Mechanical Strain ◽  
Single Layer ◽  
Md Simulations ◽  
Reactive Force ◽  
New Era ◽  
Fracture Dynamics ◽  
Fracture Patterns ◽  
Silicon And Germanium

ABSTRACTThe advent of graphene created a new era in materials science. Graphene is a two-dimensional planar honeycomb array of carbon atoms in sp2-hybridized states. A natural question is whether other elements of the IV-group of the periodic table (such as silicon and germanium), could also form graphene-like structures. Structurally, the silicon equivalent to graphene is called silicene. Silicene was theoretically predicted in 1994 and recently experimentally realized by different groups. Similarly to graphene, silicene exhibits electronic and mechanical properties that can be exploited to nanoelectronics applications.In this work we have investigated, through fully atomistic molecular dynamics (MD) simulations, the mechanical properties of single-layer silicene under mechanical strain. These simulations were carried out using a reactive force field (ReaxFF), as implemented in the LAMMPS code. We have calculated the elastic properties and the fracture patterns.Our results show that the dynamics of the whole fracturing processes of silicene present some similarities with that of graphene as well as some unique features.

scholarly journals Hydrogenation Dynamics of Biphenylene Carbon (Graphenylene) Membranes

MRS Advances ◽  
2017 ◽  
Vol 2 (29) ◽  
pp. 1571-1576
Author(s):  
Vinicius Splugues ◽  
Pedro Alves da Silva Autreto ◽  
Douglas S. Galvao
Keyword(s):  
Molecular Dynamics ◽  
Large Scale ◽  
Materials Science ◽  
Md Simulations ◽  
Structural Transformations ◽  
Extensive Study ◽  
Massively Parallel ◽  
Porous Membranes ◽  
Two Dimensional ◽  
Reactive Force

ABSTRACTThe advent of graphene created a revolution in materials science. Because of this there is a renewed interest in other carbon-based structures. Graphene is the ultimate (just one atom thick) membrane. It has been proposed that graphene can work as impermeable membrane to standard gases, such argon and helium. Graphene-like porous membranes, but presenting larger porosity and potential selectivity would have many technological applications. Biphenylene carbon (BPC), sometimes called graphenylene, is one of these structures. BPC is a porous two-dimensional (planar) allotrope carbon, with its pores resembling typical sieve cavities and/or some kind of zeolites. In this work, we have investigated the hydrogenation dynamics of BPC membranes under different conditions (hydrogenation plasma density, temperature, etc.). We have carried out an extensive study through fully atomistic molecular dynamics (MD) simulations using the reactive force field ReaxFF, as implemented in the well-known Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) code. Our results show that the BPC hydrogenation processes exhibit very complex patterns and the formation of correlated domains (hydrogenated islands) observed in the case of graphene hydrogenation was also observed here. MD results also show that under hydrogenation BPC structure undergoes a change in its topology, the pores undergoing structural transformations and extensive hydrogenation can produce significant structural damages, with the formation of large defective areas and large structural holes, leading to structural collapse.

Mechanical Properties of Monolayer Molybdenum Disulfide

2014 ◽  
Author(s):  
Alireza Tabarraei ◽  
Xiaonan Wang ◽  
Shohreh Shadalou
Keyword(s):  
Mechanical Properties ◽  
Molybdenum Disulfide ◽  
Density Functional ◽  
Single Layer ◽  
Md Simulations ◽  
Atomistic Simulations ◽  
Monolayer Mos2 ◽  
Intensity Factors ◽  
Functional Theory ◽  
Applied Loading

We use atomistic simulations to study mechanical properties of monolayer molybdenum disulfide MoS2. Using molecular dynamic (MD) simulations, we investigate the nano-fracture properties of monolayer MoS2 under mixed mode I and II loadings. The MD simulations are used to obtain the critical stress intensity factors of both armchair and zigzag cracks as a function of applied loading phase angle. Our atomistic simulations predict that armchair cracks are tougher than zigzag cracks, and both armchair and zigzag cracks tend to propagate along a zigzag path. Furthermore, we use density functional theory (DFT) to investigate how point defects influence the mechanical properties of nanoribbons. Our DFT simulations show that missing one S atom does not significantly affect the mechanical strength of monolayer MoS2, whereas missing one Mo atom can reduce the maximum strength of single layer MoS2 sheet by about 10%.

scholarly journals The Crack Angle of 60° Is the Most Vulnerable Crack Front in Graphene According to MD Simulations

Crystals ◽  
2021 ◽  
Vol 11 (11) ◽  
pp. 1355
Author(s):  
Ishaq I. Alahmed ◽  
Sameh M. Altanany ◽  
Ismail Abdulazeez ◽  
Hassan Shoaib ◽  
Abduljabar Q. Alsayoud ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Fracture Toughness ◽  
Tensile Strength ◽  
Strain Rate ◽  
Crack Front ◽  
Single Layer ◽  
Md Simulations ◽  
Crack Size ◽  
Single Layer Graphene ◽  
Crack Angle

Graphene is a type of 2D material with unique properties and promising applications. Fracture toughness and the tensile strength of a material with cracks are the most important parameters, as micro-cracks are inevitable in the real world. In this paper, we investigated the mechanical properties of triangular-cracked single-layer graphene via molecular dynamics (MD) simulations. The effect of the crack angle, size, temperature, and strain rate on the Young’s modulus, tensile strength, fracture toughness, and fracture strain were examined. We demonstrated that the most vulnerable triangle crack front angle is about 60°. A monitored increase in the crack angle under constant simulation conditions resulted in an enhancement of the mechanical properties. Minor effects on the mechanical properties were obtained under a constant crack shape, constant crack size, and various system sizes. Moreover, the linear elastic characteristics, including fracture toughness, were found to be remarkably influenced by the strain rate variations.

Cracking at the fold in double layer coated paper: the influence of latex and starch composition

TAPPI Journal ◽  
2019 ◽  
Vol 18 (2) ◽  
pp. 93-99
Author(s):  
SEYYED MOHAMMAD HASHEMI NAJAFI ◽  
DOUGLAS BOUSFIELD, ◽  
MEHDI TAJVIDI
Keyword(s):  
Mechanical Properties ◽  
Double Layer ◽  
Starch Content ◽  
Single Layer ◽  
Double Layers ◽  
Coated Paper ◽  
Coated Papers ◽  
Coating Layers ◽  
Scanned Images ◽  
Packaging Paper

Cracking at the fold of publication and packaging paper grades is a serious problem that can lead to rejection of product. Recent work has revealed some basic mechanisms and the influence of various parameters on the extent of crack area, but no studies are reported using coating layers with known mechanical properties, especially for double-coated systems. In this study, coating layers with different and known mechanical properties were used to characterize crack formation during folding. The coating formulations were applied on two different basis weight papers, and the coated papers were folded. The binder systems in these formulations were different combinations of a styrene-butadiene latex and mixtures of latex and starch for two different pigment volume concentrations (PVC). Both types of papers were coated with single and double layers. The folded area was scanned with a high-resolution scanner while the samples were kept at their folded angle. The scanned images were analyzed within a constant area. The crack areas were reported for different types of papers, binder system and PVC values. As PVC, starch content, and paper basis weight increased, the crack area increased. Double layer coated papers with high PVC and high starch content at the top layer had more cracks in comparison with a single layer coated paper, but when the PVC of the top layer was low, cracking area decreased. No measurable cracking was observed when the top layer was formulated with a 100% latex layer.

Ultrasonic Torsion Welding of Aging Resistant Al/CFRP Joints - Concepts, Mechanical and Microstructural Properties

2017 ◽  
Vol 742 ◽  
pp. 395-400 ◽  
Author(s):  
Florian Staab ◽  
Frank Balle ◽  
Johannes Born
Keyword(s):  
Mechanical Properties ◽  
Process Parameters ◽  
Materials Science ◽  
Dissimilar Materials ◽  
Material Design ◽  
Ultrasonic Welding ◽  
Fatigue Properties ◽  
Aviation Industry ◽  
Efficient Design ◽  
Engineering Structures

Multi-material-design offers high potential for weight saving and optimization of engineering structures but inherits challenges as well, especially robust joining methods and long-term properties of hybrid structures. The application of joining techniques like ultrasonic welding allows a very efficient design of multi-material-components to enable further use of material specific advantages and are superior concerning mechanical properties.The Institute of Materials Science and Engineering of the University of Kaiserslautern (WKK) has a long-time experience on ultrasonic welding of dissimilar materials, for example different kinds of CFRP, light metals, steels or even glasses and ceramics. The mechanical properties are mostly optimized by using ideal process parameters, determined through statistical test planning methods.This gained knowledge is now to be transferred to application in aviation industry in cooperation with CTC GmbH and Airbus Operations GmbH. Therefore aircraft-related materials are joined by ultrasonic welding. The applied process parameters are recorded and analyzed in detail to be interlinked with the resulting mechanical properties of the hybrid joints. Aircraft derived multi-material demonstrators will be designed, manufactured and characterized with respect to their monotonic and fatigue properties as well as their resistance to aging.

scholarly journals An efficient approach to study membrane nano-inclusions: from the complex biological world to a simple representation

RSC Advances ◽  
2021 ◽  
Vol 11 (18) ◽  
pp. 10962-10974 ◽  
Author(s):  
M. Lemaalem ◽  
N. Hadrioui ◽  
S. El Fassi ◽  
A. Derouiche ◽  
H. Ridouane
Keyword(s):  
Materials Science ◽  
Md Simulations ◽  
Efficient Approach ◽  
Simple Representation ◽  
Biological World

Membrane nano-inclusions are of great interest in biophysics, materials science, nanotechnology, and medicine. In this work, We combined MD simulations and theories to reveal their physics behavior.

Ab Initio Calculation of Mechanical Properties of Stacking Fault in 3C-SiC: Effect of Stress and Doping

2012 ◽  
Vol 717-720 ◽  
pp. 415-418
Author(s):  
Yoshitaka Umeno ◽  
Kuniaki Yagi ◽  
Hiroyuki Nagasawa
Keyword(s):  
Mechanical Properties ◽  
Ab Initio ◽  
Density Functional ◽  
Stacking Faults ◽  
Single Layer ◽  
Local Strain ◽  
Density Functional Theory Calculations ◽  
Stacking Fault ◽  
Functional Theory ◽  
N Doping

We carry out ab initio density functional theory calculations to investigate the fundamental mechanical properties of stacking faults in 3C-SiC, including the effect of stress and doping atoms (substitution of C by N or Si). Stress induced by stacking fault (SF) formation is quantitatively evaluated. Extrinsic SFs containing double and triple SiC layers are found to be slightly more stable than the single-layer extrinsic SF, supporting experimental observation. Effect of tensile or compressive stress on SF energies is found to be marginal. Neglecting the effect of local strain induced by doping, N doping around an SF obviously increase the SF formation energy, while SFs seem to be easily formed in Si-rich SiC.

scholarly journals Analysis of Different Complex Multilayer PACVD Coatings on Nanostructured WC-Co Cemented Carbide

Coatings ◽  
2021 ◽  
Vol 11 (7) ◽  
pp. 823
Author(s):  
Danko Ćorić ◽  
Mateja Šnajdar Musa ◽  
Matija Sakoman ◽  
Željko Alar
Keyword(s):  
Mechanical Properties ◽  
Surface Layer ◽  
Base Material ◽  
Single Layer ◽  
Production Costs ◽  
Structural Defects ◽  
Cemented Carbides ◽  
Material System ◽  
Tin Coating ◽  
Ticn Coating

The development of cemented carbides nowadays is aimed at the application and sintering of ultrafine and nano-sized powders for the production of a variety of components where excellent mechanical properties and high wear resistance are required for use in high temperature and corrosive environment conditions. The most efficient way of increasing the tribological properties along with achieving high corrosion resistance is coating. Using surface processes (modification and/or coating), it is possible to form a surface layer/base material system with properties that can meet modern expectations with acceptable production costs. Three coating systems were developed on WC cemented carbides substrate with the addition of 10 wt.% Co using the plasma-assisted chemical vapor deposition (PACVD) method: single-layer TiN coating, harder multilayer gradient TiCN coating composed of TiN and TiCN layers, and the hardest multilayer TiBN coating composed of TiN and TiB2. Physical and mechanical properties of coated and uncoated samples were investigated by means of quantitative depth profile (QDP) analysis, nanoindentation, surface layer characterization (XRD analysis), and coating adhesion evaluation using the scratch test. The results confirm the possibility of obtaining nanostructured cemented carbides of homogeneous structure without structural defects such as eta phase or unbound carbon providing increase in hardness and fracture toughness. The lowest adhesion was detected for the single-layer TiN coating, while coatings with a complex architecture (TiCN, TiBN) showed improved adhesion.

scholarly journals Poly(Lactic Acid)–Poly(Butylene Succinate)–Sugar Beet Pulp Composites; Part I: Mechanics of Composites with Fine and Coarse Sugar Beet Pulp Particles

Polymers ◽  
2021 ◽  
Vol 13 (15) ◽  
pp. 2531
Author(s):  
Rodion Kopitzky
Keyword(s):  
Mechanical Properties ◽  
Lactic Acid ◽  
Sugar Beet ◽  
Cell Structure ◽  
Sugar Beet Pulp ◽  
Poly Lactic Acid ◽  
Butylene Succinate ◽  
Fracture Patterns ◽  
Beet Pulp ◽  
The Impact

Sugar beet pulp (SBP) is a residue available in large quantities from the sugar industry, and can serve as a cost-effective bio-based and biodegradable filler for fully bio-based compounds based on bio-based polyesters. The heterogeneous cell structure of sugar beet suggests that the processing of SBP can affect the properties of the composite. An “Ultra-Rotor” type air turbulence mill was used to produce SBP particles of different sizes. These particles were processed in a twin-screw extruder with poly(lactic acid) (PLA) and poly(butylene succinate) (PBS) and fillers to granules for possible marketable formulations. Different screw designs, compatibilizers and the use of glycerol as a thermoplasticization agent for SBP were also tested. The spherical, cubic, or ellipsoidal-like shaped particles of SBP are not suitable for usage as a fiber-like reinforcement. In addition, the fineness of ground SBP affects the mechanical properties because (i) a high proportion of polar surfaces leads to poor compatibility, and (ii) due to the inner structure of the particulate matter, the strength of the composite is limited to the cohesive strength of compressed sugar-cell compartments of the SBP. The compatibilization of the polymer–matrix–particle interface can be achieved by using compatibilizers of different types. Scanning electron microscopy (SEM) fracture patterns show that the compatibilization can lead to both well-bonded particles and cohesive fracture patterns in the matrix. Nevertheless, the mechanical properties are limited by the impact and elongation behavior. Therefore, the applications of SBP-based composites must be well considered.

A Study on Estimation of S-N Curves for Structural Steels Based on their Static Mechanical Properties

2014 ◽  
Vol 891-892 ◽  
pp. 1639-1644 ◽  
Author(s):  
Kazutaka Mukoyama ◽  
Koushu Hanaki ◽  
Kenji Okada ◽  
Akiyoshi Sakaida ◽  
Atsushi Sugeta ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Evaluation Method ◽  
Materials Science ◽  
Estimation Method ◽  
Structural Steels ◽  
Metallic Materials ◽  
Fatigue Reliability ◽  
Regression Parameters ◽  
Static Mechanical ◽  
Static Mechanical Properties

The aim of this study is to develop a statistical estimation method of S-N curve for iron and structural steels by using their static mechanical properties. In this study, firstly, the S-N data for pure iron and structural steels were extracted from "Database on fatigue strength of Metallic Materials" published by the Society of Materials Science, Japan (JSMS) and S-N curve regression model was applied based on the JSMS standard, "Standard Evaluation Method of Fatigue Reliability for Metallic Materials -Standard Regression Method of S-N Curve-". Secondly, correlations between regression parameters and static mechanical properties were investigated. As a result, the relationship between the regression parameters and static mechanical properties (e.g. fatigue limit E and static tensile strength σB) showed strong correlations, respectively. Using these correlations, it is revealed that S-N curve for iron and structural steels can be predicted easily from the static mechanical properties.

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