Molecular dynamics of silicon indentation

Kallman, J S; Hoover, William G.; Hoover, Carol Griswold; Groot, A. J. De; Lee, S. M.; Wooten, F.

doi:10.1103/physrevb.47.7705

Cited by 87 publications

(39 citation statements)

References 11 publications

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“…The calculation with Tersoff potential succeeded to produce -Sn structure during indentation, 20) while that with SW potential predicted the direct structural transition from crystalline to amorphous or liquid-like disordered structure. 21,22) From these facts, we concluded that Tersoff potential provides more reliable results than SW potential in the simulation of indentation and scratch experiments. It should be noted, however, that SW potential can describe the properties of silicon with diamond, liquid and amorphous structures better than Tersoff potential.…”

Section: Potential Functions and MD Calculationmentioning

confidence: 98%

Computer Simulation of Silicon Nanoscratch Test

2006

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By the molecular dynamics method, a computer simulation of a scratch test with a nanometer scale was performed. The specimen was composed of 1008 silicon atoms with a diamond single-crystal structure. The indentor was assumed to be a perfect rigid body, and the Morse potential was utilized as the interaction between the indentor and a silicon atom. Two types of potential, i.e., Stillinger-Weber and Tersoff potentials, were examined as the interaction between silicon atoms. The present simulation clarified that the standard deviation of the friction constant increased with decreasing scratch depth and became maximum when the indentor just began to scratch the specimen surface at critical load. The friction coefficient, indentation hardness and scratch hardness at critical load were estimated to be 1.2-1.6, 80-90 GPa and 8.5-9.4 GPa, respectively.

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Section: Potential Functions and MD Calculationmentioning

confidence: 98%

Computer Simulation of Silicon Nanoscratch Test

2006

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“…4) when positioned at its equilibrium depth h beneath the surface as computed from (11). The energy will be composed of three parts: (1) the elastic energy including image effects,…”

Section: Elastic Model For Dislocation Emissionmentioning

confidence: 99%

“…9 Interpretation of nanoindentation tests may be facilitated by a clearer understanding of the processes taking place during the test. In recent years there have been a number of molecular dynamics (MD) simulations of nanoindentation 2,[10][11][12] which have led to greater insight into the microscopics of nanoindentation. Due to the computational intensity of the problem many of these simulations were limited to very small model sizes (cubes of only tens of atoms on a side) or very high loading rates, or both.…”

Section: Introductionmentioning

confidence: 99%

Nanoindentation and incipient plasticity

et al. 1999

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This paper presents a large-scale atomic resolution simulation of nanoindentation into a thin aluminum film using the recently introduced quasicontinuum method. The purpose of the simulation is to study the initial stages of plastic deformation under the action of an indenter. Two different crystallographic orientations of the film and two different indenter geometries (a rectangular prism and a cylinder) are studied. We obtain both macroscopic load versus indentation depth curves, as well as microscopic quantities, such as the Peierls stress and density of geometrically necessary dislocations beneath the indenter. In addition, we obtain detailed information regarding the atomistic mechanisms responsible for the macroscopic curves. A strong dependence on geometry and orientation is observed. Two different microscopic mechanisms are observed to accommodate the applied loading: (i) nucleation and subsequent propagation into the bulk of edge dislocation dipoles and (ii) deformation twinning.

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“…[9][10][11][12][13][14][15][16][17] It has been known for long that pair potentials are capable to model rare gas solids, but they have several deficits in modelling metallic materials. Thus they allow to prescribe only two -rather than three -elastic constants for solids, they model an outwards -rather than an inwards -surface relaxation, etc.…”

Section: Introductionmentioning

confidence: 99%

Pair vs many-body potentials: Influence on elastic and plastic behavior in nanoindentation of fcc metals

Ziegenhain

Hartmaier

Urbassek

2009

Journal of the Mechanics and Physics of Solids

116

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Molecular-dynamics simulation can give atomistic information on the processes occurring in nanoindentation experiments. In particular, the nucleation of dislocation loops, their growth, interaction and motion can be studied. We investigate how realistic the interatomic potentials underlying the simulations have to be in order to describe these complex processes. Specifically we investigate nanoindentation into a Cu single crystal. We compare simulations based on a realistic many-body interaction potential of the embedded-atom-method type with two simple pair potentials, a Lennard-Jones and a Morse potential. We find that qualitatively many aspects of nanoindentation are fairly well reproduced by the simple pair potentials: elastic regime, critical stress and indentation depth for yielding, dependence on the crystal orientation, and even the level of the hardness. The quantitative deficits of the pair potential predictions can be traced back (i) to the fact that the pair potentials are unable in principle to model the elastic anisotropy of cubic crystals; (ii) as the major drawback of pair potentials we identify the gross underestimation of the stable stacking fault energy. As a consequence these potentials predict the formation of too large dislocation loops, the too rapid expansion of partials, too little cross slip and in consequence a severe overestimation of work hardening.

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Molecular dynamics of silicon indentation

Cited by 87 publications

References 11 publications

Computer Simulation of Silicon Nanoscratch Test

Computer Simulation of Silicon Nanoscratch Test

Nanoindentation and incipient plasticity

Pair vs many-body potentials: Influence on elastic and plastic behavior in nanoindentation of fcc metals

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