Using molecular dynamics to determine mechanical grain boundary energies and capture their dependence on residual Burgers vector, segregation and grain size

2020 ◽  
Vol 195 ◽  
pp. 358-370 ◽  
Author(s):  
Fei Shuang ◽  
Katerina E. Aifantis
Keyword(s):  
Molecular Dynamics ◽  
Grain Size ◽  
Grain Boundary ◽  
Burgers Vector

scholarly journals Molecular Dynamics Simulation on Creep Behavior of Nanocrystalline TiAl Alloy

Nanomaterials ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 1693
Author(s):  
Fei Zhao ◽  
Jie Zhang ◽  
Chenwei He ◽  
Yong Zhang ◽  
Xiaolei Gao ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Grain Size ◽  
Steady State ◽  
High Temperature ◽  
Grain Boundary ◽  
Tial Alloy ◽  
Boundary Diffusion ◽  
Dislocation Motion ◽  
High Temperature Creep ◽  
Creep Stage

TiAl alloy represents a new class of light and heat-resistant materials. In this study, the effect of temperature, pressure, and grain size on the high-temperature creep properties of nanocrystalline TiAl alloy have been studied through the molecular dynamics method. Based on this, the deformation mechanism of the different creep stages, including crystal structure, dislocation, and diffusion, has been explored. It is observed that the high-temperature creep performance of nanocrystalline TiAl alloy is significantly affected by temperature and stress. The higher is the temperature and stress, the greater the TiAl alloy’s steady-state creep rate and the faster the rapid creep stage. Smaller grain size accelerates the creep process due to the large volume fraction of the grain boundary. In the steady-state deformation stage, two kinds of creep mechanisms are manly noted, i.e., dislocation motion and grain boundary diffusion. At the same temperature, the creep mechanism is dominated by the dislocation motion in a high-stress field, and the creep mechanism is dominated by the diffusion creep in the low-stress field. However, it is observed to be mainly controlled by the grain boundary diffusion and lattice diffusion in the rapid creep stage.

Atomic Mechanisms of Grain Boundary Motion

2005 ◽  
Vol 502 ◽  
pp. 157-162 ◽  
Author(s):  
A. Suzuki ◽  
Yuri M. Mishin
Keyword(s):  
Molecular Dynamics ◽  
Grain Boundary ◽  
Geometric Model ◽  
Lattice Rotation ◽  
Shear Stresses ◽  
Translation Rate ◽  
Embedded Atom ◽  
Local Lattice ◽  
Symmetrical Tilt ◽  
Grain Boundary Motion

We present results of atomistic computer simulations of spontaneous and stress-induced grain boundary (GB) migration in copper. Several symmetrical tilt GBs have been studied using the embedded-atom method and molecular dynamics. The GBs are observed to spontaneously migrate in a random manner. This spontaneous GB motion is always accompanied by relative translations of the grains parallel to the GB plane. Furthermore, external shear stresses applied parallel to the GB and normal to the tilt axis induce GB migration. Strong coupling is observed between the normal GB velocity vn and the grain translation rate v||. The mechanism of GB motion is established to be local lattice rotation within the GB core that does not involve any GB diffusion or sliding. The coupling constant between vn and v|| predicted within a simple geometric model accurately matches the molecular dynamics observations.

Molecular dynamics simulation of crack propagation behaviors at the Ni/Ni3Al grain boundary

RSC Advances ◽  
2014 ◽  
Vol 4 (62) ◽  
pp. 32749 ◽  
Author(s):  
Jingui Yu ◽  
Qiaoxin Zhang ◽  
Rong Liu ◽  
Zhufeng Yue ◽  
Mingkai Tang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Grain Boundary ◽  
Crack Propagation ◽  
Dynamics Simulation

Improvement of Strength of Mg-12Gd-3Y-0.5Zr Alloys Processed by Combination of ECAP and Extrusion

2011 ◽  
Vol 682 ◽  
pp. 211-216
Author(s):  
Rong Zhu ◽  
Jin Qiang Liu ◽  
Jing Tao Wang ◽  
Ping Huang ◽  
Yan Jun Wu ◽  
...  
Keyword(s):  
Grain Size ◽  
Yield Strength ◽  
Grain Boundary ◽  
Low Temperatures ◽  
Basal Slip ◽  
Extrusion Direction ◽  
Strengthening Mechanisms ◽  
Step Process ◽  
Angular Pressing ◽  
Peak Intensity

Equal channel angular pressing (ECAP) has been used to refine the grain size of Mg-12Gd-3Y-0.5Zr billet at about 400°C because it lacks sufficient ductility at low temperatures. However, <0001> peak intensity is oriented about 50º from the extrusion direction, which facilitates the basal slip, and decreases the yield strength. We have employed conventional extrusion at 300°C following ECAP to modify the texture in hard orientation. This two-step process makes use of two strengthening mechanisms a) grain boundary strengthening due to small grain size, and (b) texture strengthening due to grains in hard orientation. The samples processed by the two-step show the yield and ultimate strength to 283 and 308 MPa, respectively. Moreover, the activation of <c+a> slip and fine grains resulted from the ECAP helped to maintain a good ductility even after significant straining from conventional extrusion.

EFFECT OF GRAIN SIZE ON THE ELECTRON WORK FUNCTION OF Cu AND Al

2004 ◽  
Vol 11 (02) ◽  
pp. 173-178 ◽  
Author(s):  
WEN LI ◽  
D. Y. LI
Keyword(s):  
Grain Size ◽  
Phase Transformation ◽  
Grain Boundary ◽  
Work Function ◽  
Electron Work Function ◽  
Deformation Texture ◽  
Kelvin Probe ◽  
Surface Conditions ◽  
The Mean ◽  
Sophisticated Instrument

The Kelvin probe is a sophisticated instrument which is very sensitive to changes in surface conditions, such as deformation, texture, phase transformation and contamination. Efforts have been made to use this technique to diagnose wear. In this study, the effect of the grain boundary (GB) on the electron work function (EWF) was examined with the aim of investigating the contribution of changes in grain size to total changes in the EWF during wear. Copper and aluminum were studied as examples. It was demonstrated that the EWF dropped in the vicinity of GB's and the mean EWF decreased as the grain size decreased. The mechanism responsible for the changes in the EWF with respect to the GB is discussed.

Sign in / Sign up

Export Citation Format

Share Document