Molecular Dynamics Study on Shear Property of Single-Crystal Bi2Te3

The shear property of the thermoelectric material Bi2Te3is inextricably linked with its layer structure. By the molecular dynamics method, the mechanism of shearing deformation was studied in this paper. In the simulation, cubic single-crystal simulation cells with different layer directions inside were adopted, ensuring that thecaxis of crystal lattice can be along, across and 45odeviated from the shear stress. Compared with all the calculation models, the results show that when the shear stress increases, slip occurs along the Te1-Te1 adjacent layers which are connected by the weak van der Waals bonding, and ultimately leads to structural fracture. Furthermore, size effect and loading modes can also impact the behavior of shearing deformation, however, in very different ways. Future efforts should be focused on the influence of the creation and motion of defects during the deformation as well as temperature effect and strain rate effect.

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Analysis of Fracture Behavior in Cu Single Crystal Using Molecular Dynamics Method

Journal of the Society of Naval Architects of Japan ◽

10.2534/jjasnaoe1968.1999.186_521 ◽

1999 ◽

Vol 1999 (186) ◽

pp. 521-533

Author(s):

Hitoshi YOSHINARI ◽

Yohei MABASHI

Keyword(s):

Molecular Dynamics ◽

Single Crystal ◽

Fracture Behavior ◽

Molecular Dynamics Method ◽

Dynamics Method

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Strain-rate effect on plasticity and ω-phase transformation in single crystal titanium: A molecular dynamics study

Mechanics of Materials ◽

10.1016/j.mechmat.2020.103529 ◽

2020 ◽

Vol 148 ◽

pp. 103529 ◽

Cited By ~ 1

Author(s):

Sunil Rawat ◽

Shashank Chaturvedi

Keyword(s):

Molecular Dynamics ◽

Phase Transformation ◽

Strain Rate ◽

Single Crystal ◽

Strain Rate Effect ◽

Rate Effect ◽

Ω Phase

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STRUCTURES OF SILICON CLUSTERS

Surface Review and Letters ◽

10.1142/s0218625x96000620 ◽

1996 ◽

Vol 03 (01) ◽

pp. 341-345 ◽

Cited By ~ 4

Author(s):

JUN PAN ◽

ATUL BAHEL ◽

MUSHTI V. RAMAKRISHNA

Keyword(s):

Molecular Dynamics ◽

Characteristic Feature ◽

Size Range ◽

Layer Structure ◽

Tight Binding ◽

Molecular Dynamics Method ◽

Silicon Clusters ◽

Dynamics Method

We determined the structures of silicon clusters in the 11–14-atom size range using the tight-binding molecular dynamics method. These calculations reveal that Si11 is an icosahedron with one missing cap, Si12 is a complete icosahedron, Si13 is a surface-capped icosahedron, and Si14 is a 4-4-4 layer structure with two caps. The characteristic feature of these clusters is that they are all surface.

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Deformation Mechanism of Diamond Nanocutting Single-Crystal Copper Using Molecular Dynamics Simulatio

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.239-242.2775 ◽

2011 ◽

Vol 239-242 ◽

pp. 2775-2778

Author(s):

Jia Xuan Chen ◽

Ying Chun Liang ◽

Xia Yu ◽

Zhi Guo Wang ◽

Zhen Tong

Keyword(s):

Molecular Dynamics ◽

Single Crystal ◽

Cutting Force ◽

Dislocation Loop ◽

Deformation Mechanism ◽

Molecular Dynamics Method ◽

Parameter Method ◽

Removal Mechanism ◽

Single Crystal Copper ◽

Dynamics Method

To study the removal mechanism of materials during nano cutting, molecular dynamics method is adopted to simulate single crystal copper nanomachining processes, and subsurface defects evolvements and chip forming regulation are analyzed by revised centro-symmetry parameter method and the ratios of the tangential cutting forceand the normal cutting force. The results show that there are different defects under different cutting depths. When cutting depths is shallower, there are dislocation loop nucleation in the subsurface of the workpiece beneath the tool; however, when the cutting depths is deeper, there are dislocations nucleation and slipping along {101} plane and (111) plane. In addition, both tangential cutting forceand the normal cutting force decrease as the cutting depths decreasing. When the ratios of the normal cutting force and the tangential cutting force is below 0.9, the chip will be formed.

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Molecular Dynamics Estimation of Shearing Deformation Properties of α-Silicon Nitride Single Crystal

Materials Transactions JIM ◽

10.2320/matertrans1989.40.1262 ◽

1999 ◽

Vol 40 (11) ◽

pp. 1262-1268 ◽

Cited By ~ 1

Author(s):

Shigenobu Ogata ◽

Hiroshi Kitagawa ◽

Naoto Hirosaki ◽

Hiroaki Yasumoto

Keyword(s):

Molecular Dynamics ◽

Silicon Nitride ◽

Single Crystal ◽

Deformation Properties ◽

Shearing Deformation

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Computer Simulation of Bending Plastic Deformation and Creation of Dislocations in Copper Thin Films

MRS Proceedings ◽

10.1557/proc-367-119 ◽

1994 ◽

Vol 367 ◽

Author(s):

H. Tsukahara ◽

Y. Niwa ◽

T. Takayama ◽

Masao Doyama

Keyword(s):

Thin Films ◽

Molecular Dynamics ◽

Computer Simulation ◽

Plastic Deformation ◽

Single Crystal ◽

Slip Plane ◽

Molecular Dynamics Method ◽

Copper Single Crystal ◽

Small Single Crystal ◽

Dynamics Method

AbstractA small single crystal of copper with a notch has been bent by use of the molecular dynamics method. The bend axis was [110]. Dislocations were created near the tip of the notch and moved on (111) slip plane. Pulling a copper single crystal, half dislocations were created in such a way that the bending was compensated.

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Mechanical properties of single crystal copper ellipsoidal nanoshells by molecular dynamics

International Journal of Modern Physics B ◽

10.1142/s0217979218501965 ◽

2018 ◽

Vol 32 (16) ◽

pp. 1850196 ◽

Cited By ~ 1

Author(s):

Qinyou Yang ◽

Zailin Yang ◽

Yong Yang ◽

Guowei Zhang ◽

Yu Zhang

Keyword(s):

Mechanical Properties ◽

Molecular Dynamics ◽

Single Crystal ◽

Normal Stress ◽

Variable Thickness ◽

Normal Stresses ◽

Uniform Thickness ◽

Single Crystal Copper ◽

Dynamics Method ◽

Elastic Stage

Single crystal copper ellipsoidal nanoshells under outer normal tensile loadings are investigated by the molecular dynamics method. Normal stress and Mises stress are introduced to describe the mechanical properties. The uniform thickness nanoshells, the variable thickness nanoshells and the variable radius nanoshells are simulated to elucidate the effect of thickness on yielding behaviors and other mechanical properties. Potential energies, stresses and dislocations of nanoshells are discussed in the paper. The dislocations of these nanoshells form an octagon or that with an external quadrangle. The variable thickness nanoshells break this shape slightly. The potential energies of nanoshells have stable stages and then increase. The outer normal stresses and Mises stresses of different models differ from eath other. The thickness of nanoshells affects the elastic stage and the variable thickness nanoshell has different mechanical properties with others. When the radiuses of nanoshells with the same thickness are different, their dislocation shapes are the pressed octagon. Thier normal yield stresses are different, but their Mises yield stress are same. Also, the outer shape determines the trend of curves. The structure of a sphere is steadier than that of an ellipsoid.

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