scholarly journals Study of Atomic Hydrogen Concentration in Grain Boundaries of Polycrystalline Diamond Thin Films

2021 ◽  
Vol 11 (9) ◽  
pp. 3990
Author(s):  
Elida I. de Obaldía ◽  
Jesus J. Alcantar-Peña ◽  
Frederick P. Wittel ◽  
Jean François Veyan ◽  
Salvador Gallardo-Hernadez ◽  
...  
Keyword(s):  
Grain Size ◽  
Grain Boundaries ◽  
Polycrystalline Diamond ◽  
Surface Structures ◽  
Dangling Bonds ◽  
Metallic Behavior ◽  
Atom Concentration ◽  
Hydrogen Incorporation ◽  
Grain Sizes ◽  
Control Film

This paper describes research focused on investigating the effect of hydrogen (H) atom insertion into the grain boundaries of polycrystalline diamond (PCD) films. This is required in order to understand the key morphological, chemical, physical, and electronic properties of the films. The PCD films were grown using the hot filament chemical vapor deposition (HFCVD) process, with flowing Ar gas mixed with CH4 and H2 gases to control film growth into microcrystalline diamond (MCD, 0.5–3 µm grain sizes), nanocrystalline diamond (NCD, 10–500 nm grain sizes), and ultrananocrystalline diamond (UNCD, 2–5 nm grain sizes) films depending on the Ar/CH4/H2 flow ratios. This study focused on measuring the H atom concentration of the PCD films to determine the effect on the properties indicated above. A simple model is presented, including a hypothesis that the two dangling bonds per unit cell of C atoms serve as the site of hydrogen incorporation. This correlates well with the observed concentration of H atoms in the films. Dangling bonds which are not passivated by hydrogen are postulated to form surface structures which include C double bonds. The Raman peak from these surface structures are the same as observed for transpolyacetyline (TPA). The data reveal that the concentration of H atoms at the grain boundaries is around 1.5 × 1015 atoms/cm2 regardless of grain size. Electrical current measurements, using a conductive atomic force microscopy (CAFM) technique, were performed using an MCD film, showing that the current is concentrated at the grain boundaries. Ultraviolet photo electron spectroscopy (UPS) confirmed that all the PCD films exhibited a metallic behavior. This is to be expected if the nature of grain boundaries is the same regardless of grain size.

scholarly journals Effect of Grain Size on Carburization Characteristics of the High-Entropy Equiatomic CoCrFeMnNi Alloy

Materials ◽  
2021 ◽  
Vol 14 (23) ◽  
pp. 7199
Author(s):  
Hyunbin Nam ◽  
Jeongwon Kim ◽  
Namkyu Kim ◽  
Sangwoo Song ◽  
Youngsang Na ◽  
...  
Keyword(s):  
Grain Size ◽  
Grain Boundaries ◽  
Face Centered Cubic ◽  
High Entropy ◽  
Grain Sizes ◽  
Fine Grain ◽  
Cast Specimen ◽  
Vacuum Carburization ◽  
Cold Rolled ◽  
Face Centered

In this study, the carburization characteristics of cast and cold-rolled CoCrFeMnNi high-entropy alloys (HEAs) with various grain sizes were investigated. All specimens were prepared by vacuum carburization at 940 °C for 8 h. The carburized/diffused layer was mainly composed of face-centered cubic structures and Cr7C3 carbide precipitates. The carburized/diffused layer of the cold-rolled specimen with a fine grain size (~1 μm) was thicker (~400 μm) than that of the carburized cast specimen (~200 μm) with a coarse grain size (~1.1 mm). In all specimens, the carbides were formed primarily through grain boundaries, and their distribution varied with the grain sizes of the specimens. However, the carbide precipitates of the cast specimen were formed primarily at the grain boundaries and were unequally distributed in the specific grains. Owing to the non-uniform formation of carbides in the carburized cast specimen, the areas in the diffused layer exhibited various carbide densities and hardness distributions. Therefore, to improve the carburization efficiency of equiatomic CoCrFeMnNi HEAs, it is necessary to refine the grain sizes.

Simulation of the interaction of plastic zone dislocations with the grain boundary at brittle-plastic transition temperatures in molybdenum

2021 ◽  
Vol 2021 (3) ◽  
pp. 77-85
Author(s):  
K. M. Borysovska ◽  
◽  
N. M. Marchenko ◽  
Yu. M. Podrezov ◽  
S. O. Firstov ◽  
...  
Keyword(s):  
Fracture Toughness ◽  
Grain Size ◽  
Grain Boundary ◽  
Plastic Zone ◽  
Grain Boundaries ◽  
Crack Tip ◽  
Dynamics Simulation ◽  
Density Of Dislocations ◽  
Grain Sizes ◽  
Pile Up

The (DD) method was used to model the formation of the plastic zone of the top of the cracks in polycrystalline molybdenum. Special attention was paid to take into account the interaction of dislocations in the plastic zone with grain boundaries. Structural sensitivity of fracture toughness was analyzed under brittle-ductile condition. Simulations were performed for a range of grain sizes from 400 to 100 μm, at which a sudden increase in fracture toughness with a decrease of grain size was experimentally shown. We calculated the value of K1c taking into account the shielding action of dislocations. The position of all dislocations in the plastic zone at fracture moment was calculated. Based on these data, we obtained the dependences of dislocation density on the distance from the crack tip thereby confirming significant influence of the grain boundaries on plastic zone formation. At large grain sizes, when the plastic zone does not touch the boundary, the distribution of dislocations remained unchanged. As grains reduce their size to size of the plastic zone, they start formating a dislocation pile – up near the boundaries. Dislocations on plastic zone move slightly toward the crack tip, but the density of dislocations in the middle of the grain remains unchanged, and fracture toughness remains almost unchanged. Further reduction of the grain size leads to the Frank-Reed source activation on the grain boundary Forming dislocation pile-up of the neighbor grains. Its stress concentration acts on dislocations of the first grain and causes redistribution of plastic zone dislocations. If the reduction in grain size is not enough to form a strong pile-up, density of dislocations on plastic zone increases slightly and crack resistance increases a few percent. Further reduction of grains promotes strong pile-up, dislocations move to crack tip, and its density on plastic zone increases. Crack is shielded and fracture toughness increases sharply. The calculation showed that the fracture toughness jump is observed at grain sizes of 100—150 μm, in good agreement with the experiment. Keywords: dislocation dynamics simulation, molybdenum, fracture toughness, grain size, plastic zone, brittle-ductile transition.

Structure-property relationships of Au films electrodeposited on Ni

2004 ◽  
Vol 821 ◽  
Author(s):  
C. San Marchi ◽  
N.R. Moody ◽  
M.J. Cordill ◽  
G. Lucadamo ◽  
J.J. Kelly ◽  
...  
Keyword(s):  
Grain Size ◽  
Grain Boundaries ◽  
Gold Films ◽  
Structure Property ◽  
Plastic Properties ◽  
Grain Sizes ◽  
Structure Property Relationships ◽  
Microelectronics Industry

Thin gold films and coatings on metal have long constituted an important technology for the microelectronics industry and will continue to be important for microdevices such as contact springs. The properties of these materials may be highly processing dependent, particularly when the gold is deposited by electrochemical means. In this study, we characterize gold electrodeposited on Ni substrates from two bath chemistries: hard Au sulfite with proprietary hardening additive and soft Au cyanide. TEM and SEM show that the bath chemistry alters the microstructure and the resulting surface of the electrodeposits. Nanoindentation techniques were used to determine the elastic and plastic properties of the Au electrodeposits as a function of the specifics of processing. Soft Au electrodeposits have a grain size of on the order of 300 nm and a hardness of about 1 GPa. Hard Au electrodeposits produced from the sulfite bath feature grain sizes as small as 30 nm, some twinning, and fine porosity uniformly distributed both within the grains and at grain boundaries. The hardness is about 2 GPa, approaching the hardest values reported for sputtered gold films. The effect of the hardening agent on the microstructure of electrodeposits from the Au sulfite bath was also investigated and found to significantly refine the grain size at concentrations of at least 4 mL/L, although little additional refinement was found at higher concentrations.

scholarly journals Atomic-Scale Modeling of the Deformation of Nanocrystalline Metals

1998 ◽  
Vol 538 ◽  
Author(s):  
J. Schiotz ◽  
T. Vegge ◽  
K. W. Jacobsen
Keyword(s):  
Grain Size ◽  
Grain Boundaries ◽  
Atomic Scale ◽  
Nanocrystalline Metals ◽  
Nanocrystalline Copper ◽  
Impurity Atoms ◽  
Grain Sizes ◽  
Scale Modeling ◽  
Dynamics Simulations ◽  
Computational Resources

AbstractNanocrystalline metals, i.e. metals with grain sizes from 5 to 50 nm, display technologically interesting properties, such as dramatically increased hardness, increasing with decreasing grain size. Due to the small grain size, direct atomic-scale simulations of plastic deformation of these materials are possible, as such a polycrystalline system can be modeled with the computational resources available today.We present molecular dynamics simulations of nanocrystalline copper with grain sizes up to 13 nm. Two different deformation mechanisms are active, one is deformation through the motion of dislocations, the other is sliding in the grain boundaries. At the grain sizes studied here the latter dominates, leading to a softening as the grain size is reduced. This implies that there is an “optimal” grain size, where the hardness is maximal.Since the grain boundaries participate actively in the deformation, it is interesting to study the effects of introducing impurity atoms in the grain boundaries. We study how silver atoms in the grain boundaries influence the mechanical properties of nanocrystalline copper.

scholarly journals Effect of Temperature and Texture on Hall–Petch Strengthening by Grain and Annealing Twin Boundaries in the MnFeNi Medium-Entropy Alloy

Metals ◽  
2019 ◽  
Vol 9 (1) ◽  
pp. 84 ◽  
Author(s):  
Mike Schneider ◽  
Felicitas Werner ◽  
Dennis Langenkämper ◽  
Christian Reinhart ◽  
Guillaume Laplanche
Keyword(s):  
Grain Size ◽  
Grain Boundaries ◽  
Dislocation Motion ◽  
Annealing Twin ◽  
Effect Of Temperature ◽  
Compression Tests ◽  
Twin Boundaries ◽  
Grain Sizes ◽  
Crystallite Sizes ◽  
The Mean

Among equiatomic alloys of the Cr-Mn-Fe-Co-Ni system, MnFeNi was shown to exhibit a strong anti-invar behavior but little is known regarding its mechanical properties. The objective of the present study is to investigate Hall–Petch strengthening by grain and annealing twin boundaries in MnFeNi. For this purpose, seven different grain sizes between 17 and 216 µm were produced. Mean grain sizes (excluding annealing twin boundaries) and crystallite sizes (including them) were determined using the linear intercept method. Overall, 25% of the boundaries were found to be annealing twin boundaries regardless of the grain size. In some cases, two twin boundaries can be present in one grain forming an annealing twin, which thickness represents one quarter of the mean grain size. Based on a comparison of the mean twin thickness of different alloys with different stacking fault energy (SFE), we estimated an SFE of 80 ± 20 mJ/m2 for MnFeNi. Compression tests of MnFeNi with different grain sizes were performed between 77 and 873 K and revealed a parallel shift of the Hall–Petch lines with temperature. The interaction between dislocations and boundaries was investigated by scanning transmission electron microscopy (STEM) in a deformed specimen. It was found that a large number of dislocations are piling up against grain boundaries while the pile-ups at annealing twin boundaries contain much fewer dislocations. This indicates that annealing twin boundaries in this alloy are less effective obstacles to dislocation motion than grain boundaries.

Atomistic Studies of Plasticity in Nanophase Metals

2000 ◽  
Vol 634 ◽  
Author(s):  
H. Van Swygenhoven ◽  
P. Derlet ◽  
A. Caro ◽  
D. Farkas ◽  
M. Caturla ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Grain Size ◽  
Grain Boundaries ◽  
Excess Enthalpy ◽  
Uniaxial Stress ◽  
Polycrystalline Materials ◽  
Triple Junctions ◽  
Grain Sizes ◽  
20 Nm

ABSTRACTMolecular dynamics computer simulation of nanocrystalline Ni and Cu with mean grain sizes ranging from 5 to 20 nm show that grain boundaries in nanocrystalline metals have structures similar to most grain boundaries found in conventional polycrystalline materials. Moreover, the excess enthalpy density in grain boundaries and triple junctions appears to be independent of grain in both, computer generated and experimental measured samples. Simulations of deformation under constant uniaxial stress demonstrate a change in deformation mechanism as function of grain size: at the smallest grain sizes all deformation is accommodated in the grain boundaries, at higher grain sizes, intragrain deformation is observed

Understanding Grain Boundary Junctions: Effect of the Grain Size on Microstructure Evolution

2012 ◽  
Vol 715-716 ◽  
pp. 186-190 ◽  
Author(s):  
Luis A. Barrales Mora ◽  
Lasar S. Shvindlerman ◽  
Günter Gottstein
Keyword(s):  
Grain Size ◽  
Grain Boundary ◽  
Grain Boundaries ◽  
Microstructure Evolution ◽  
Boundary Migration ◽  
Granular System ◽  
Grain Boundary Migration ◽  
Triple Junctions ◽  
Model Simulations ◽  
Grain Sizes

In a previous work [ we introduced the geometry of a granular system that allowed the study of the effect of a finite mobility of the quadruple and triple junctions on grain boundary migration. One of the most important conclusions of this work was that the triple junctions drag more effectively the motion of the grain boundaries than the quadruple junctions. Nevertheless, this conclusion was drawn without consideration of the grain size. For this reason, this conclusion might be contradictory with our understanding of the grain boundary junctions because while the effect of the triple lines is inverse linear with the grain size that of the quadruple junctions is proportional to the inverse square of the grain size and thus, quadruple junctions are expected to drag more effectively, at least, for very small grain sizes. In the present investigation, we studied comprehensively the effect of grain size on the evolution of the granular system under the assumption of a finite mobility of the boundary junctions. For this purpose, several network model simulations were carried out for different grain sizes ranging from nanoto micrometers using a fully periodic grain arrangement. The results seem to corroborate that the triple junctions drag more effectively the motion of the grain boundaries, however, for very low junction mobility and grain sizes the effect appears to be indistinguishable. It was also observed that for very low quadruple junction mobility the geometry of the granular system undergoes a severe transformation which results in the unfulfillment of the equation derived in [.

Study of Nanophase TiO2 Grain Boundaries by Raman Spectroscopy

1989 ◽  
Vol 153 ◽  
Author(s):  
C. A. Melendres ◽  
A. Narayanasamy ◽  
V. A. Maroni ◽  
R. W. Siegel
Keyword(s):  
Raman Spectroscopy ◽  
Grain Size ◽  
Grain Boundaries ◽  
Raman Spectra ◽  
Elevated Temperatures ◽  
Annealing Treatment ◽  
Average Diameter ◽  
Defect Structures ◽  
Rutile Structure ◽  
Grain Sizes

AbstractRaman spectra have been recorded for as-consolidated nanophase TiO2 samples with differing grain sizes and on samples annealed in air at a variety of temperatures up to 1273 K. The nanophase samples with the smallest grain size, about 12 nm average diameter, could have 15-30% of their atoms in grain boundaries; nevertheless, the strong Raman-active lines representative of the rutile structure were found to dominate all of the observed spectra, independent of grain size and annealing treatment. These lines were quite broad in the as-consolidated nanophase samples, equally in 12 nm and 100 nm grain-size compacts, but sharpened considerably upon annealing at elevated temperatures. The Raman data give no indication of grain-boundary structures in nanophase TiO2 that are significantly different from those in conventional polycrystals. However, defect structures within the grains, which anneal out at elevated temperatures, are evidenced by changes in the Raman spectra.

Fabrication of submicrometer-grained Zn–22% Al by torsion straining

1996 ◽  
Vol 11 (9) ◽  
pp. 2128-2130 ◽  
Author(s):  
Minoru Furukawa ◽  
Zenji Horita ◽  
Minoru Nemoto ◽  
Ruslan Z. Valiev ◽  
Terence G. Langdon
Keyword(s):  
Grain Size ◽  
High Pressure ◽  
Grain Boundaries ◽  
Melting Temperature ◽  
Room Temperature ◽  
Equilibrium Configuration ◽  
Internal Stresses ◽  
Al Alloy ◽  
Grain Sizes ◽  
Very High

The Zn–22% Al eutectoid alloy is capable of exhibiting very high superplastic elongations, in excess of 2000% in tension, when the grain size is in the range of ∼ 1–10 μm. This paper describes the fabrication of a submicrometer grain size in the Zn–22% Al alloy by subjecting the samples to intense plastic straining in torsion under high pressure (∼5 GPa) at room temperature. Observations after straining revealed a heterogeneous microstructure with grain sizes in the range of ∼0.1–0.5 μm. As a result of the low melting temperature of the alloy, the high internal stresses introduced by torsion straining are relaxed and the grain boundaries are close to an equilibrium configuration.

Nanograin size effects on deformation mechanisms and mechanical properties of nickel: A molecular dynamics study

2021 ◽  
Vol 11 (11) ◽  
pp. 1841-1855
Author(s):  
Alexandre Melhorance Barboza ◽  
Ivan Napoleão Bastos ◽  
Luis César Rodríguez Aliaga
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Grain Size ◽  
Stress Relaxation ◽  
Strain Rate ◽  
Grain Boundaries ◽  
Rate Sensitivity ◽  
Deformation Mechanisms ◽  
Triple Junctions ◽  
Grain Sizes

The grain size refinement of metallic materials to the nanometer scale produces interesting properties compared to the coarse-grained counterparts. Their mechanical behavior, however, cannot be explained by the classical deformation mechanisms. Using molecular dynamics simulations, the present work examines the influence of grain size on the deformation mechanisms and mechanical properties of nanocrystalline nickel. Samples with grain sizes from 3.2 to 24.1 nm were created using the Voronoi tessellation method and simulated in tensile and relaxation tests. The yield and ultimate tensile stresses follow an inverse Hall-Petch relationship for grain sizes below ca. 20 nm. For samples within the conventional Hall-Petch regime, no perfect dislocations were observed. Nonetheless, a few extended dislocations were nucleated from triple junctions, suggesting that the suppression of conventional slip mechanism is not uniquely responsible for the inverse Hall-Petch behavior. For samples respecting the inverse Hall-Petch regime, the high number of triple junctions and grain boundaries allowed grain rotation, grain boundary sliding, and diffusion-like behavior that act as competitive deformation mechanisms. For all samples, the atomic configuration analysis showed that Shockley partial dislocations are nucleated at grain boundaries, crossing the grain before being absorbed in opposite grain boundaries, leaving behind stacking faults. Interestingly, the stress relaxation tests showed that the strain rate sensitivity decreases with grain size for a specific grain size range, whereas for grains below approximately 10 nm, the strain rate sensitivity increases as observed experimentally. Repeated stress relaxation tests were also performed to obtain the effective activation volume parameter. However, the expected linear trend in pertinent plots required to obtain this parameter was not found.

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