Generalized expressions for the calculation of elastic constants by computer simulation

Lutsko, James F.

doi:10.1063/1.342716

Cited by 254 publications

(250 citation statements)

References 7 publications

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“…The center-of-mass velocity of a bin was removed when calculating σ ij from the decomposed virial method. 20,47 The free surface velocity (U fs ) versus time profile (t) was obtained from the particle velocity evolution at the target free surface. In order to calculate the strength behind the shock front and study the pressure evolution during the spall process, we defined the maximum shear stress 2τ max as 2τ max = σ zz − (σ xx + σ yy )/2 and the hydrostatic pressure P as P = −(σ xx + σ yy + σ zz )/3.…”

Section: Methodsmentioning

confidence: 99%

Shock response of nanotwinned copper from large-scale molecular dynamics simulations

Yuan

2012

Phys. Rev. B

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A series of large-scale molecular dynamics simulations have been performed to investigate the shock response of nanotwinned (NT) Cu, including shock-induced plasticity, strength behind the shock front, and spall behaviors. In this study, two configurations were investigated at an impact velocity of 600 m/s, i.e., the practical NT polycrystalline Cu with an average grain size of 10 nm and the simple NT single-crystalline Cu with an impact direction of [112]. In the NT polycrystalline Cu, the average flow stress behind the shock front first increases with decreasing twin-boundary spacing (TBS), reaching a maximum at a critical TBS, and then decreases as the TBS become even smaller. This trend of the average flow stress with decreasing TBS is due to two competitive dislocation activities under shock loading, with one being inclined to the twin boundaries (the dislocation-twin boundary intersecting) and the other parallel to the twin boundaries (detwinning with twin-boundary migration). Since voids always nucleate near the grain boundary (GB) junctions and then grow along the GBs to create spallation, no apparent correlation between the spall strength and TBS is observed in the NT polycrystalline Cu. However, the spall strengths of the NT single-crystalline Cu are found to increase with decreasing TBS. Two partial dislocation slips initiated from each twin boundary create voids at the intersections between the partial dislocation slips and twin boundaries. The smaller TBSs result in a larger number of twin boundaries and provide more nucleation sites for voids, requiring a higher tensile stress to create spallation in the NT single-crystalline Cu. These findings should provide insights for understanding the deformation physics of the NT metals subjected to shock loading.

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Section: Methodsmentioning

confidence: 99%

Shock response of nanotwinned copper from large-scale molecular dynamics simulations

Yuan

2012

Phys. Rev. B

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“…The d is the Kronecker's delta, the function is 1 if the variables are equal, and 0 otherwise. At zero Kelvin, the elastic constants reduce to the Born term minus a 'relaxation term' [85] C abmn ¼ 2 ›s…”

Section: Elastic Constantsmentioning

confidence: 99%

RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials

Dubbeldam

Calero

Ellis

et al. 2015

Molecular Simulation

1,560

1,529

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A new software package, RASPA, for simulating adsorption and diffusion of molecules in flexible nanoporous materials is presented. The code implements the latest state-of-the-art algorithms for molecular dynamics and Monte Carlo (MC) in various ensembles including symplectic/measure-preserving integrators, Ewald summation, configurational-bias MC, continuous fractional component MC, reactive MC and Baker's minimisation. We show example applications of RASPA in computing coexistence properties, adsorption isotherms for single and multiple components, self-and collective diffusivities, reaction systems and visualisation. The software is released under the GNU General Public License.

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“…Fluctuation formulae are obtained within the framework of equilibrium statistical mechanics [1,22,23,27,28,[35][36][37]. The local stress σ m ij for the small cube m is calculated as…”

Section: Fully Local Approachmentioning

confidence: 99%

“…The elastic modulus tensor C is composed of three components: C = C B − C N + C K [1,22,27,28]. The first term C B is the so-called Born term, which corresponds to the instantaneous elastic modulus under a uniform affine deformation.…”

Section: Introductionmentioning

confidence: 99%

Measuring spatial distribution of the local elastic modulus in glasses

Mizuno

Mossa²,

Barrat³

2013

Phys. Rev. E

137

166

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Glasses exhibit spatially inhomogeneous elastic properties, which can be investigated by measuring their elastic moduli at a local scale. Various methods to evaluate the local elastic modulus have been proposed in the literature. A first possibility is to measure the local stress-local strain curve and to obtain the local elastic modulus from the slope of the curve, or equivalently to use a local fluctuation formula. Another possible route is to assume an affine strain and to use the applied global strain instead of the local strain for the calculation of the local modulus. Most recently a third technique has been introduced, which is easy to be implemented and has the advantage of low computational cost. In this contribution, we compare these three approaches by using the same model glass and reveal the differences among them caused by the non-affine deformations.

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Generalized expressions for the calculation of elastic constants by computer simulation

Cited by 254 publications

References 7 publications

Shock response of nanotwinned copper from large-scale molecular dynamics simulations

Shock response of nanotwinned copper from large-scale molecular dynamics simulations

RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials

Measuring spatial distribution of the local elastic modulus in glasses

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