scholarly journals Molecular Dynamics Study on the Impact of Cu Clusters at the BCC-Fe Grain Boundary on the Tensile Properties of Crystal

Metals ◽  
2020 ◽  
Vol 10 (11) ◽  
pp. 1533
Author(s):  
Haichao Zhang ◽  
Xufeng Wang ◽  
Huirong Li ◽  
Changqing Li ◽  
Yungang Li
Keyword(s):  
Molecular Dynamics ◽  
Plastic Deformation ◽  
Grain Boundary ◽  
Grain Boundaries ◽  
Tensile Properties ◽  
Structural Phase ◽  
Structural Phase Transformation ◽  
Tensile Process ◽  
Deformation Ability ◽  
The Impact

The molecular dynamics (MD) method was used to simulate and calculate the segregation energy and cohesive energy of Cu atoms at the Σ3{111}(110) and Σ3{112}(110) grain boundaries, and the tensile properties of the BCC-Fe crystal, with the grain boundaries containing coherent Cu clusters of different sizes (a diameter of 10 Å, 15 Å and 20 Å). The results showed that Cu atoms will spontaneously segregate towards the grain boundaries and tend to exist in the form of large-sized, low-density Cu clusters at the grain boundaries. When Cu cluster exists at the Σ3{111}(110) grain boundary, the increase in the size of the Cu cluster leads to an increase in the probability of vacancy formation inside the Cu cluster during the tensile process, weakening the breaking strength of the crystal. When the Cu cluster exists at the Σ3{112}(110) grain boundary, the Cu cluster with a diameter of 10 Å will reduce the strain hardening strength of the crystal, but the plastic deformation ability of the crystal will not be affected, and the existence of Cu clusters with a diameter of 15 Å and 20 Å will suppress the structural phase transformation of the crystal, and significantly decrease the plastic deformation ability of the crystal, thereby resulting in embrittlement of the crystal.

Molecular Dynamics Analysis of the Acceleration of Intergranular Cracking of Ni-Base Superalloy Caused by Accumulation of Vacancies and Dislocations Around Grain Boundaries

2020 ◽  
Author(s):  
Ryo Kikuchi ◽  
Shujiro Suzuki ◽  
Ken Suzuki
Keyword(s):  
Molecular Dynamics ◽  
Plastic Deformation ◽  
Grain Boundary ◽  
Grain Boundaries ◽  
Fatigue Loading ◽  
Transgranular Fracture ◽  
Dynamics Analysis ◽  
Intergranular Cracking ◽  
Creep Fatigue ◽  
Schmid Factor

Abstract Ni-based superalloys with excellent high temperature strength have been used in advanced thermal power plants. It was found that grain boundary cracking is caused in the alloy under creep-fatigue loading due to the degradation of the crystallinity of grain boundaries and the grain boundary cracking degrades the lifetime of the alloy drastically. In order to clarify the mechanism of intergranular cracking, in this research, static and dynamic strains were applied to a bicrystal structure of the alloy perpendicularly to the grain boundary using molecular dynamics analysis. In addition, the effect of the accumulation of vacancies in the area with high-density of dislocations on the strength of the bicrystal structure was analysed. It was found that the fracture mode of the bicrystal structure changed from ductile transgranular fracture to brittle intergranular one as strong functions of the combination of Schmid factor of the two grains and the density of defects around the grain boundary. The local heavy plastic deformation occurred around the grain boundary with large difference in Schmid factor between nearby grains and the diffusion of the newly grown dislocations and vacancies was suppressed by the large strain field due to the large mismatch of the crystallographic orientation between the grains. The accumulation of vacancies accelerated the local plastic deformation around the grain boundary. Therefore, the mechanism of the acceleration of intergranular cracking under creep-fatigue loading was successfully clarified by MD analysis.

Interdiffusion and Order Fracture over Grain Boundaries in the Deformed Ni3Al Intermetallide

2007 ◽  
Vol 567-568 ◽  
pp. 161-164 ◽  
Author(s):  
Mikhail D. Starostenkov ◽  
Gennady M. Poletaev ◽  
Roman Y. Rakitin ◽  
Dmitry V. Sinyaev
Keyword(s):  
Molecular Dynamics ◽  
Plastic Deformation ◽  
Grain Boundary ◽  
Diffusion Process ◽  
Grain Boundaries ◽  
Deformation Temperature ◽  
Uniaxial Deformation ◽  
Structural Order ◽  
Method Of Molecular Dynamics ◽  
Elastic And Plastic Deformation

The peculiarities of diffusion process and changes of long and short order parameters at an elastic and plastic deformation of compression and tension near grain boundaries with disorientation axis <111> are studied by the method of molecular dynamics. Whirl displacements of atoms destroying the order near grain boundary superdislocations are noticed at uniaxial deformation of compression. The fracture of superstructural and structural order at uniaxial deformation is accompanied by the deformation of amorphous area. Interdiffusion mechanism is changed in the dependence on deformation, temperature and boundary types.

Structural and Mechanical Properties of Nanophase Ni: A Molecular-Dynamics Study of the Influence of Grain-Boundary Structure on Elastic and Plastic Behavior

1997 ◽  
Vol 492 ◽  
Author(s):  
H. Van Swygenhoven ◽  
M. Spaczér ◽  
A. Caro
Keyword(s):  
Molecular Dynamics ◽  
Grain Boundary ◽  
Grain Boundaries ◽  
Diffusion Mechanism ◽  
Distribution Functions ◽  
Boundary Structure ◽  
Plastic Behavior ◽  
Self Diffusion ◽  
Common Neighbour ◽  
Grain Boundary Structure

ABSTRACTMolecular dynamics computer simulations of high load plastic deformation at temperatures up to 500K of Ni nanophase samples with mean grain size of 5 nm are reported. Two types of samples are considered: a polycrystal nucleated from different seeds, each having random location and random orientation, representing a sample with mainly high angle grain boundaries, and polycrystals with seeds located at the same places as before, but with a limited missorientation representing samples with mainly low angle grain boundaries. The structure of the grain boundaries is studied by means of pair distribution functions, coordination number, atom energetics, and common neighbour analysis. Plastic behaviour is interpreted in terms of grain-boundary viscosity, controlled by a self diffusion mechanism at the disordered interface activated by thermal energy and stress.

Fracture Strengths of Individual Grain Boundaries in Ni3Ai Using a Miniaturized Disk Bend Test

1991 ◽  
Vol 238 ◽  
Author(s):  
Douglas E. Meyers ◽  
Alan J. Ardell
Keyword(s):  
Plastic Deformation ◽  
Grain Boundary ◽  
Grain Boundaries ◽  
Grain Growth ◽  
Coincident Site Lattice ◽  
Bend Test ◽  
High Angle ◽  
Load Drop ◽  
Site Lattice ◽  
Special Boundaries

ABSTRACTThe results of our initial efforts at measuring the fracture strengths of grain boundaries In Ni3Al using a miniaturized disk-bend test are presented. The samples tested were 3 mm in diameter and between 150 and 300 μm thick. An Ingot of directlonally-solidlfled, boron-free Ni3Al containing 24% Al was annealed between 1300 and 1350 °C to induce grain growth, producing many grain boundaries In excess of 1.5 mm in length. Specimens were cut from these In such a way that one long grain boundary was located near a diameter of the specimen. The relative orientations of the grains on either side of the boundary were determined from electron channeling patterns. Low-angle boundaries are so strong they do not fracture; Instead the samples deform In a completely ductile manner. High-angle boundaries always fracture, but only after considerable plastic deformation of the two grains flanking them. Fracture is Indicated by a load drop in the load vs. displacement curves. A method involving extrapolation of the elastic portion of these curves to the displacement at fracture is used to estimate the fracture stresses. This procedure yields consistent values of the fracture strengths of high-angle boundaries. The measured stresses are large (∼2 to 3 GPa), but considerably smaller than those required for the fracture of special boundaries, as predicted by computer simulations. No correlation was found between the fracture stresses or loads and the geometry of the high-angle boundaries, many of which are close to, but deviate from, coincident site lattice orientations.

Mechanical Behaviour of Nanocrystalline Copper Related to Grain-boundary Structure

2002 ◽  
Vol 727 ◽  
Author(s):  
Y. Champion ◽  
P. Langlois ◽  
S. Guérin-Mailly ◽  
C. Langlois ◽  
M. J. Hÿtch
Keyword(s):  
Plastic Deformation ◽  
Grain Size ◽  
Structural Analysis ◽  
Grain Boundary ◽  
Grain Boundaries ◽  
Mechanical Behaviour ◽  
Tensile Testing ◽  
Metallic Nanostructures ◽  
Nanocrystalline Powders ◽  
Clear Understanding

AbstractUnderstanding the mechanical behaviour of metallic nanostructures is a key issue for their development. On the one hand, knowledge of the plastic behaviour at various temperatures is essential to control the synthesis, forming, and machining of such materials. Equally, a clear understanding of atomic and mesoscopic mechanisms, involving defects and their interactions, is essential for the control of ageing and functional properties. Regarding plastic deformation at room temperature, there is now evidence for unusual behaviour in nanostructured metals. In addition to high resistance and ductility, tensile testing reveals peculiar elasto-plastic deformation. Such behaviour was initially attributed to grain-boundary sliding. However, intergranular areas (including triple junctions) may possess special properties compared to their microcrystalline counterparts. For example, low activation energies have been measured for grain-boundary diffusion and it has been observed that grain-boundaries may act as dislocation sources and nucleation sites for deformation twinning.In this paper, we report on analysis on bulk copper nanostructures. Grain-boundaries are studied, by cross-correlating information from mechanical tensile testing and structural analysis, including X-ray diffraction (XRD) and transmission electron microscopy (TEM). Macroscopic bulk specimens (with grain size of about 80 nm) are prepared by powder metallurgy techniques, modified to fit to the special properties of nanocrystalline powders. Processing includes coldisostatic pressing, sintering and differential extrusion. The powders used (grain size of 40 nm) are synthesised by evaporation and cryo-condensation of a metallic vapour within liquid nitrogen. Results on mechanical testing and structural analysis will be reported. Emphasis will be placed on the structure of grain-boundaries (type of grain-boundary, grain-boundary thickness) studied by TEM and high resolution TEM image analysed using the geometric phase technique. The nanostructure was revealed to be consist in agglomerate of nano-size grains separated by low angle grain-boundaries. Agglomerates are themselves separerated by general high angle boundaries. These observations will then be related to the unusual mechanical true stress-true strain curves of the metallic nanostructures.

scholarly journals The Effects of Grain Boundary Misorientation on the Mechanical Properties and Mechanism of Plastic Deformation of Ni/Ni3Al: A Molecular Dynamics Study

Materials ◽  
2020 ◽  
Vol 13 (24) ◽  
pp. 5715
Author(s):  
Jun Ding ◽  
Sheng-Lai Zhang ◽  
Quan Tong ◽  
Lu-Sheng Wang ◽  
Xia Huang ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Plastic Deformation ◽  
Grain Boundary ◽  
Misorientation Angle ◽  
Interfacial Energy ◽  
Stacking Faults ◽  
Boundary Misorientation ◽  
Grain Boundary Misorientation ◽  
Mechanisms Of Plastic Deformation

The effects of grain boundary misorientation angle (θ) on mechanical properties and the mechanism of plastic deformation of the Ni/Ni3Al interface under tensile loading were investigated using molecular dynamics simulations. The results show that the space lattice arrangement at the interface is dependent on grain boundary misorientations, while the interfacial energy is dependent on the arrangement. The interfacial energy varies in a W pattern as the grain boundary misorientation increases from 0° to 90°. Specifically, the interfacial energy first decreases and then increases in both segments of 0–60° and 60–90°. The yield strength, elastic modulus, and mean flow stress decrease as the interfacial energy increases. The mechanism of plastic deformation varies as the grain boundary misorientation angle (θ) increases from 0° to 90°. When θ = 0°, the microscopic plastic deformation mechanisms of the Ni and Ni3Al layers are both dominated by stacking faults induced by Shockley dislocations. When θ = 30°, 60°, and 80°, the mechanisms of plastic deformation of the Ni and Ni3Al layers are the decomposition of stacking faults into twin grain boundaries caused by extended dislocations and the proliferation of stacking faults, respectively. When θ = 90°, the mechanisms of plastic deformation of both the Ni and Ni3Al layers are dominated by twinning area growth resulting from extended dislocations.

Effects of Alloying Elements on Iron Grain Boundary Cohesion

1997 ◽  
Vol 492 ◽  
Author(s):  
X. Chen ◽  
D. E. Ellis ◽  
G. B. Olson
Keyword(s):  
Molecular Dynamics ◽  
Free Surface ◽  
Grain Boundary ◽  
Grain Boundaries ◽  
First Principles ◽  
Electronic Structure Calculations ◽  
Alloying Elements ◽  
Alloying Element ◽  
Long Time ◽  
Structure Calculations

For a long time, understanding the mechanisms of impurity-promoted embrittlement in iron and the consequent cohesion(decohesion) effects has been a challenge for materials scientists. The role alloying elements play in impurity-promoted embrittlement is important due to either their direct intergranular cohesion(decohesion) effects or effects upon embrittling potency of other impurities. Some alloying elements like Pd and Mo are known to be helpful for intergranular cohesion in iron and some other alloying elements like Mn are known to segregate to and weaken iron grain boundaries dramatically[1]. There have been intensive investigations on these mechanisms for a long time and especially, with the progress in computing techniques in recent years, calculations on more realistic models have become possible[2–4]. In this paper we briefly present our studies on some selected alloying-element/iron grain boundaries(GB) and free surface(FS) systems. The effects of Pd, Mo, Mn and Cr on the Fe Σ5 (031) grain boundary and its corresponding (031) free surface are examined, using a combination of molecular dynamics(MD) and first-principles electronic structure calculations. Section 2 gives a brief introduction to the methods used and Section 3 gives the main results.

Effect of Forging Temperature on Microstructure and Tensile Properties in Fe3Al-Based Alloy

1994 ◽  
Vol 364 ◽  
Author(s):  
Y. Yang ◽  
W. Yan ◽  
J. N. Liu ◽  
S. Hanada
Keyword(s):  
Plastic Deformation ◽  
Low Temperature ◽  
Yield Strength ◽  
Grain Boundaries ◽  
Tensile Properties ◽  
Room Temperature ◽  
Annealing Treatment ◽  
Different Temperatures ◽  
Local Plastic Deformation ◽  
Strength And Ductility

AbstractForging processes at two different temperatures are performed to examine the relation between the microstructure and room temperature tensile properties in a Ce doped Fe3Al-based alloy. Results show that the microstructure and the ductility are sensitive to the forging temperature before annealing treatment. Higher yield strength and ductility can be obtained through forging at a relatively low temperature of 750°C followed by annealing at 800°C and 500°C. It is suggested that the formation of non-equilibrium grain boundaries and banded subgrains within carbide-free areas along grain boundaries enhances the local plastic deformation and results in the improvement of ductility. During the initial deformation at room temperature <111> slip is predominant for both microstructures.

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