A molecular dynamics study of phase transformations in mono-crystalline Si under nanoindentation

Lin, Yen Hung; Chen, Tei Chen

doi:10.1007/s00339-008-4633-9

Cited by 34 publications

(15 citation statements)

References 32 publications

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“…The unstable microstructure will be partially recovered to an amorphous phase when the hydrostatic pressure does not reach the critical level (12 Gpa). 4 The amorphous phase is mainly composed of disarranged covalent bonds and a few β-silicon. This is due to the fact that the pressure is released at a lower rate.…”

Section: Resultsmentioning

confidence: 99%

“…exerted on the material especially in the micro and nanometer scales, in which not only the size itself is reduced substantially but also the physical and chemical characteristics of the material become quite different. 4 Consequently, an investigation to study the machining mechanism and the phase transformation in ultra-precision polishing is much needed.…”

Section: Introductionmentioning

confidence: 99%

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A study on phase transformation of monocrystalline silicon due to ultra-precision polishing by molecular dynamics simulation

Zhang

Zhao

et al. 2012

AIP Advances

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A three-dimensional molecular dynamics (MD) simulation is conducted to investigate the material removal mechanism of monocrystalline silicon by mechanical polishing at atomistic scale with diamond abrasives. By monitoring relative positions of atoms in the monocrystalline silicon specimen, the microstructure transformation of monocrystalline silicon is clearly identified and analyzed. The phase transformation is accomplished under extreme conditions with high temperature and huge hydrostatic pressure, and as a result the silicon microstructure transforms from the four-coordinated diamond cubic structure (Si-I) to the six-coordinated body-centered tetragonal structure (β-silicon). The values of local pressure and temperature are consistent with previous experimental results. In addition, the force between the diamond abrasive and specimen indicates the occurrence of phase transformation in the specimen. The potential energy of each atom is also calculated, which provides us an effective approach to analyze the energy variation of atoms in the mechanism of material deformation and the formation of machined surface after ultra-precision polishing

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

A study on phase transformation of monocrystalline silicon due to ultra-precision polishing by molecular dynamics simulation

Zhang

Zhao

et al. 2012

AIP Advances

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“…The discovery of a number of specific structures and phase transformations in silicon material [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15] has attracted great attention in semiconductor industry in the recent decades. The physical properties of silicon materials are significantly affected by stress, which may lead to the evolution of phase transformation and the change of electric conductivity of the material.…”

Section: Introductionmentioning

confidence: 99%

“…This stress related process is also called strained-Si. It has been reported that the change of electric conductive property of strained-Si is influenced by the direction of the applied stress [4][5][6][7][8][9][10][11][12][13][14][15]. Complete understanding of the detailed mechanisms of strained-Si may enhance the development of the Si materials in semiconductor science and technology.…”

Section: Introductionmentioning

confidence: 99%

Nanoscale Mechanical and Mechanically-Induced Electrical Properties of Silicon Nanowires

Lin

Chen

2019

Crystals

Self Cite

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Molecular dynamics (MD) simulation was employed to examine the deformation and phase transformation of mono-crystalline Si nanowire (SiNW) subjected to tensile stress. The techniques of coordination number (CN) and centro-symmetry parameter (CSP) were used to monitor and elucidate the detailed mechanisms of the phase transformation throughout the loading process in which the evolution of structural phase change and the dislocation pattern were identified. Therefore, the relationship between phase transformation and dislocation pattern was established and illustrated. In addition, the electrical resistance and conductivity of SiNW were evaluated by using the concept of virtual electric source during loading and unloading similar to in situ electrical measurements. The effects of temperature on phase transformation of mono-crystalline SiNWs for three different crystallographically oriented surfaces were investigated and discussed. Simulation results show that, with the increase of applied stress, the dislocations are initiated first and then the phase transformation such that the total energy of the system tends to approach a minimum level. Moreover, the electrical resistance of (001)- rather than (011)- and (111)-oriented SiNWs was changed before failure. As the stress level of the (001) SiNW reaches 24 GPa, a significant amount of metallic Si-II and amorphous phases is produced from the semiconducting Si-I phase and leads to a pronounced decrease of electrical resistance. It was also found that as the temperature of the system is higher than 500 K, the electrical resistance of (001) SiNW is significantly reduced through the process of axial elongation.

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“…[11][12] With the rapid development of computer technology, on the other hand, molecular dynamics (MD) simulation can be very effective in simulating the performance of nanodevices, recognizing the microscopic mechanisms and offering insights into microscopic behaviors. [13][14][15][16][17] Therefore, many researchers have utilized MD method to study the mechanical behaviors and structural properties of a self-organizing system. [18][19][20][21] Recently, Fang et al 22 studied the contact behavior of SAMs deposited on gold substrate in dip-pen nanolithography and found that the contact angles decreased as the temperature increased, and the smaller the cluster size, the smaller the contact * Author to whom correspondence should be addressed.…”

Section: Introductionmentioning

confidence: 99%

Nanoindentation Response of Self-Assembled Monolayers on Gold with Conical Carbon Indenters

Fang¹,

Chang²,

Fan³

et al. 2011

j comput theor nanosci

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Nanoindentation characteristics of 1-hexadecanethiol self-assembled monolayers (SAMs) on an Au surface are studied using molecular dynamics (MD) simulation. The effects of different conical angles of indenter and indentation depths on the mechanical properties of the SAMs are simulated. The interaction of SAM atoms is described by a general universal force field (UFF), the secondmoment approximation for tight-binding (TB-SMA) is used for Au substrate, and Lennard-Jones potential function is employed to describe interaction among the indenter, the SAMs, and the Au substrate atoms. The simulation results show that the adhesion force and relaxation force increase with increasing the indentation depth and conical angle of the indenter. In addition, the plastic energy of the SAMs is an order larger than the elastic energy.

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A molecular dynamics study of phase transformations in mono-crystalline Si under nanoindentation

Cited by 34 publications

References 32 publications

A study on phase transformation of monocrystalline silicon due to ultra-precision polishing by molecular dynamics simulation

A study on phase transformation of monocrystalline silicon due to ultra-precision polishing by molecular dynamics simulation

Nanoscale Mechanical and Mechanically-Induced Electrical Properties of Silicon Nanowires

Nanoindentation Response of Self-Assembled Monolayers on Gold with Conical Carbon Indenters

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