Indentation of Silicon: Phase Transition? Indentation of Silicon: Phase Transition?
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1 Indentation of Silicon: Phase Transition? Kallman et al., Phys. Rev. B. 47, 7705 (1993). Smith et al., Acta. Mater. 49, 4089 (2001). MD: NVT 350,000 atoms Cut away of crystalline Si indented with a tetrahedral indenter. FOCUS: MD simulations to elucidate 2 phase transitions of Si; diamond β-sn (exp), diamond thermodynamically unfavorable amorphous phase. Many-body Si potential used, was developed by Stillinger and Weber (Phys. Rev. B 31, (1985)) CONCL: Although amorphous Si did not undergo phase transition to solid, crystalline Si amorphous phase near the indenter, No transition to β-sn. Lower yield strengths near melting temp and slow indentation speeds. See also: MD using Stillinger/Weber: Gannepalli & Mallapragada, Nanotechnology. 12, 250 (2001). Indentation of Silicon: Phase Transition? Cheong & Zhang, Nanotechnology. 11, 173 (2000). MD: NVT v=40 m/s Si: Tersoff, Phys.Rev. Lett. 56, 632 (1986); Phys Rev. B. 39, 5566 (1989). Tip-Substrate: Morse potential
2 Indentation of Silicon: Phase Transition? Cheong & Zhang, Nanotechnology. 11, 173 (2000). Blue = cubic Si (4 neighbors) Red = β-si (6 neighbors) EXP: Pharr et al., J. Mater. Res. 6, 1129 (1991). Indentation of Silicon: Phase Transition? Cheong & Zhang, Nanotechnology. 11, 173 (2000). Flattening of Tetrahedron upon indentation withdrawal of tip leads to amorphous phase repeated indentation leads to a mixture of the β (distorted) and amorphous phases β-sn
3 Multiscale Simulations of Si Indentation Smith, Tadmor, Bernstein, & Kaxiras, Acta. Mater. 49, 4089 (2001). [111] 2D: Infinite cylinder 3D: Spherical Indenter 556 elements Local quasicontinuum method (Tadmor, Ortiz, Phillips) using Stillinger Weber potentials and non-orthogonal tight-binding Hamiltonian (Bernstein & Kaxiras) Tadmor et al, Phil. Mag. A 73, 1529 (1996): Bernstein & Kaxiras, Phys. Rev. B 56, (1997). 2D Multiscale Simulations of Si Indentation Smith, Tadmor, Bernstein, & Kaxiras, Acta. Mater. 49, 4089 (2001). bcc * bct5 Both SW & TB differ from DFT curves! In 3D, see bct5, β-sn, sc & bcc under the indenter.
4 In 3D, see bct5, β-sn, sc & bcc under the indenter. Multiscale Simulations of Si Indentation Smith, Tadmor, Bernstein, & Kaxiras, Acta. Mater. 49, 4089 (2001). Force curves compare well with experiment but not phase transition behavior! Some other Si work: Astala, Kaukonen, Nieminen, Phys. Rev. B 61, 2973 (2000). M. Schaible, Crit. Rev. Sol. State. Mater. 24, 265 (1999). Indentation of Diamond using a sharp tip Harrison et al. Surf. Sci. 271, (1992). REBO potential used for MD simulations of indentation and pull-back of sp 3 -hybridized carbon tip and hydrogen terminated diamond substrate Figs show initial indentation, maximum compression, pull-back and transfer of material, to final zeroload with material transfer -> Tip twisted during indentation, to minimize repulsions. -> Twisting caused bonding between tip and diamond substrate. -> Retracted tip subsequently deformed, due to twisting -> Material transfer between tip and film
![Indentation using Sharp Tips Indent [111] Slide Y (parallel to chain tilt) SWNT Rigid or Flexible (10,10) DWNT Flexible Diamond Counterface C 13 (2x2) C 8, C 13, C 22 X (perpendicular to chain tilt)](/docs-images/76/74069125/images/5-0.jpg "Sliding speed = 100 m/s Slide duration = 40 ps time step = 0.25 fs Temp = 300 K AIREBO Potential Tutein, et. al., J. Phys. Chem. B 103, 11357-11365 (1999).")
5 Indentation using Sharp Tips Indent [111] Slide Y (parallel to chain tilt) SWNT Rigid or Flexible (10,10) DWNT Flexible Diamond Counterface C 13 (2x2) C 8, C 13, C 22 X (perpendicular to chain tilt) Sliding speed = 100 m/s Slide duration = 40 ps time step = 0.25 fs Temp = 300 K AIREBO Potential Tutein, et. al., J. Phys. Chem. B 103, (1999). Tutein, et. al., J. Phys. Chem. B 103, (1999).
6 Tutein, et. al., J. Phys. Chem. B 103, (1999). Flexible versus Rigid nanotube tips Harrison, Stuart, and Tutein, in Interfacial Properties on the Submicron Scale, ed. J. Frommer & Rene M. Overney, (ACS Press, Washington DC, 2000), pp
7 Force curves using different tips Harrison, Stuart, and Tutein, in Interfacial Properties on the Submicron Scale, ed. J. Frommer & Rene M. Overney, (ACS Press, Washington DC, 2000), pp Tutein, Stuart, & Harrison., J. Phys. Chem. B 103, (1999).
8 Tutein, Stuart, & Harrison., J. Phys. Chem. B 103, (1999). C 8 Structure factor equations C 13 Tutein, Stuart, & Harrison., J. Phys. Chem. B 103, (1999).
9 Elastic constants for Alkane Monolayers Tutein, et. al., J. Phys. Chem. B 103, (1999). Compression of Alkylsilane Monolayers Chandross, Grest, Stevens, Langmuir 18, 8392 (2002). Courtesy of: M. Chandross, E.B. Webb III, M.J. Stevens, G.S. Grest Sandia National Laboratories, Albuquerque, NM
10 Compression of Alkylsilane Monolayers Chandross, Grest, Stevens, Langmuir 18, 8392 (2002). carbon hydrogen silicon oxygen Alkylsilane monolayers bonded to substrate Crystalline substrate Chains with n= 6, 8, 12, 18 carbons in backbone All-atom molecular dynamics simulation LAMMPS MD code Courtesy of: M. Chandross, E.B. Webb III, M.J. Stevens, G.S. Grest Sandia National Laboratories, Albuquerque, NM Compression of Alkylsilane Monolayers Chandross, Grest, Stevens, Langmuir 18, 8392 (2002). Shorter chains stiffer than longer (agrees with hydrocarbon chains) Strength of attractive minimum ~ 140MPa in agreement with experiment Courtesy of: M. Chandross, E.B. Webb III, M.J. Stevens, G.S. Grest Sandia National Laboratories, Albuquerque, NM
11 Salmeron Tribol. Lett. 10 (2001) 69
12 Tutein, Stuart, & Harrison., J. Phys. Chem. B 103, (1999).
13 Indentation of amorphous carbon films *varying hydrogen content* Gao, et. al., in preparation Compression of alkyne SAMs with an amorphous carbon tip Chateauneuf, et. al., J. Phys. Chem. B, submitted
14 Perpendicular-chain system (56 chains at 300 K) C 8 H 16 C C C C C 8 H 17 -y C 14 H 28 C C C C C 2 H 5 -x z End-chain system (56 chains at 300 K) sp sp 2 sp 3 Polmerization occurs in all systems End-chain monolayer C 14 H 28 C C C C C 2 H 5 Maximum compression
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