Molecular dynamics simulation study of deformation mechanisms in 3C-SiC during nanometric cutting at elevated temperatures

Saeed Zare Chavoshi, Xichun Luo

Research output: Contribution to journalArticle

30 Citations (Scopus)

Abstract

Molecular dynamics (MD) simulation was employed in this study to elucidate the dislocation/amorphization-based plasticity mechanisms in single crystal 3C–SiC during nanometric cutting on different crystallographic orientations across a range of cutting temperatures, 300 K to 3000 K, using two sorts of interatomic potentials namely analytical bond order potential (ABOP) and Tersoff potential. Of particular interesting finding while cutting the (110)<00View the MathML source> was the formation and subsequent annihilation of stacking fault-couple and Lomer–Cottrell (L–C) lock at high temperatures, i.e. 2000 K and 3000 K, and generation of the cross-junctions between pairs of counter stacking faults meditated by the gliding of Shockley partials at 3000 K. Another point of interest was the directional dependency of the mode of nanoscale plasticity, i.e. while dislocation nucleation and stacking fault formation were observed to be dominant during cutting the (110)<00View the MathML source>, low defect activity was witnessed for the (010)<100> and (111)<View the MathML source0> crystal setups. Nonetheless, the initial response of 3C–SiC substrate was found to be solid-state amorphization for all the studied cases. Further analysis through virtual X-ray diffraction (XRD) and radial distribution function (RDF) showed the crystal quality and structural changes of the substrate during nanometric cutting. A key observation was that the von Mises stress to cause yielding was reduced by 49% on the (110) crystal plane at 3000 K compared to what it took to cut at 300 K. The simulation results were supplemented by additional calculations of mechanical properties, generalized stacking faults energy (GSFE) surfaces and ideal shear stresses for the two main slip systems of 3C–SiC given by the employed interatomic potentials.
LanguageEnglish
Pages400-417
Number of pages18
JournalMaterials Science and Engineering: A
Volume654
Early online date2 Dec 2015
DOIs
Publication statusPublished - 27 Jan 2016

Fingerprint

Stacking faults
Molecular dynamics
molecular dynamics
crystal defects
Computer simulation
Amorphization
Dislocations (crystals)
plastic properties
simulation
Crystals
Plasticity
Temperature
temperature
crystals
gliding
stacking fault energy
Substrates
Interfacial energy
radial distribution
shear stress

Keywords

  • molecular dynamics
  • 3C–SiC
  • plasticity
  • defect formation
  • amorphization
  • nanometric cutting

Cite this

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title = "Molecular dynamics simulation study of deformation mechanisms in 3C-SiC during nanometric cutting at elevated temperatures",
abstract = "Molecular dynamics (MD) simulation was employed in this study to elucidate the dislocation/amorphization-based plasticity mechanisms in single crystal 3C–SiC during nanometric cutting on different crystallographic orientations across a range of cutting temperatures, 300 K to 3000 K, using two sorts of interatomic potentials namely analytical bond order potential (ABOP) and Tersoff potential. Of particular interesting finding while cutting the (110)<00View the MathML source> was the formation and subsequent annihilation of stacking fault-couple and Lomer–Cottrell (L–C) lock at high temperatures, i.e. 2000 K and 3000 K, and generation of the cross-junctions between pairs of counter stacking faults meditated by the gliding of Shockley partials at 3000 K. Another point of interest was the directional dependency of the mode of nanoscale plasticity, i.e. while dislocation nucleation and stacking fault formation were observed to be dominant during cutting the (110)<00View the MathML source>, low defect activity was witnessed for the (010)<100> and (111)<View the MathML source0> crystal setups. Nonetheless, the initial response of 3C–SiC substrate was found to be solid-state amorphization for all the studied cases. Further analysis through virtual X-ray diffraction (XRD) and radial distribution function (RDF) showed the crystal quality and structural changes of the substrate during nanometric cutting. A key observation was that the von Mises stress to cause yielding was reduced by 49{\%} on the (110) crystal plane at 3000 K compared to what it took to cut at 300 K. The simulation results were supplemented by additional calculations of mechanical properties, generalized stacking faults energy (GSFE) surfaces and ideal shear stresses for the two main slip systems of 3C–SiC given by the employed interatomic potentials.",
keywords = "molecular dynamics, 3C–SiC, plasticity, defect formation, amorphization, nanometric cutting",
author = "{Zare Chavoshi}, Saeed and Xichun Luo",
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Molecular dynamics simulation study of deformation mechanisms in 3C-SiC during nanometric cutting at elevated temperatures. / Zare Chavoshi, Saeed; Luo, Xichun.

In: Materials Science and Engineering: A, Vol. 654, 27.01.2016, p. 400-417.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Molecular dynamics simulation study of deformation mechanisms in 3C-SiC during nanometric cutting at elevated temperatures

AU - Zare Chavoshi, Saeed

AU - Luo, Xichun

PY - 2016/1/27

Y1 - 2016/1/27

N2 - Molecular dynamics (MD) simulation was employed in this study to elucidate the dislocation/amorphization-based plasticity mechanisms in single crystal 3C–SiC during nanometric cutting on different crystallographic orientations across a range of cutting temperatures, 300 K to 3000 K, using two sorts of interatomic potentials namely analytical bond order potential (ABOP) and Tersoff potential. Of particular interesting finding while cutting the (110)<00View the MathML source> was the formation and subsequent annihilation of stacking fault-couple and Lomer–Cottrell (L–C) lock at high temperatures, i.e. 2000 K and 3000 K, and generation of the cross-junctions between pairs of counter stacking faults meditated by the gliding of Shockley partials at 3000 K. Another point of interest was the directional dependency of the mode of nanoscale plasticity, i.e. while dislocation nucleation and stacking fault formation were observed to be dominant during cutting the (110)<00View the MathML source>, low defect activity was witnessed for the (010)<100> and (111)<View the MathML source0> crystal setups. Nonetheless, the initial response of 3C–SiC substrate was found to be solid-state amorphization for all the studied cases. Further analysis through virtual X-ray diffraction (XRD) and radial distribution function (RDF) showed the crystal quality and structural changes of the substrate during nanometric cutting. A key observation was that the von Mises stress to cause yielding was reduced by 49% on the (110) crystal plane at 3000 K compared to what it took to cut at 300 K. The simulation results were supplemented by additional calculations of mechanical properties, generalized stacking faults energy (GSFE) surfaces and ideal shear stresses for the two main slip systems of 3C–SiC given by the employed interatomic potentials.

AB - Molecular dynamics (MD) simulation was employed in this study to elucidate the dislocation/amorphization-based plasticity mechanisms in single crystal 3C–SiC during nanometric cutting on different crystallographic orientations across a range of cutting temperatures, 300 K to 3000 K, using two sorts of interatomic potentials namely analytical bond order potential (ABOP) and Tersoff potential. Of particular interesting finding while cutting the (110)<00View the MathML source> was the formation and subsequent annihilation of stacking fault-couple and Lomer–Cottrell (L–C) lock at high temperatures, i.e. 2000 K and 3000 K, and generation of the cross-junctions between pairs of counter stacking faults meditated by the gliding of Shockley partials at 3000 K. Another point of interest was the directional dependency of the mode of nanoscale plasticity, i.e. while dislocation nucleation and stacking fault formation were observed to be dominant during cutting the (110)<00View the MathML source>, low defect activity was witnessed for the (010)<100> and (111)<View the MathML source0> crystal setups. Nonetheless, the initial response of 3C–SiC substrate was found to be solid-state amorphization for all the studied cases. Further analysis through virtual X-ray diffraction (XRD) and radial distribution function (RDF) showed the crystal quality and structural changes of the substrate during nanometric cutting. A key observation was that the von Mises stress to cause yielding was reduced by 49% on the (110) crystal plane at 3000 K compared to what it took to cut at 300 K. The simulation results were supplemented by additional calculations of mechanical properties, generalized stacking faults energy (GSFE) surfaces and ideal shear stresses for the two main slip systems of 3C–SiC given by the employed interatomic potentials.

KW - molecular dynamics

KW - 3C–SiC

KW - plasticity

KW - defect formation

KW - amorphization

KW - nanometric cutting

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DO - 10.1016/j.msea.2015.11.100

M3 - Article

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SP - 400

EP - 417

JO - Materials Science and Engineering: A

T2 - Materials Science and Engineering: A

JF - Materials Science and Engineering: A

SN - 0921-5093

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