A new look at the atomic level virial stress: on continuum-molecular system equivalence

By Min Zhou. Proceedings of the Royal Society of London. Series A: Mathematical, Physical and Engineering Sciences, 2003

581 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Geophysics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/00f9903a9fb2934f0f5e27a7e6f0ce3f40e67ca0

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Citations in the corpus

Computational materials: Multi-scale modeling and simulation of nanostructured materials (2005, background): “While there has been recent debate on whether virial stress is valid as engineering stress [23], it has been the standard way to calculate stress in MD simulations [24].”
A Unified Interpretation of Stress in Molecular Systems (2010, background): “ is stated solely in terms of the forces acting between different parts of the body. This discrepancy has led to controversy in the past about whether the kinetic term belongs in the stress deﬁnition [67]. The co nfusion is related to the difference between absolute velocity and relative velocity de”
Concurrent AtC coupling based on a blend of the continuum stress and the atomistic force (2007, background): “The motivation for using a blend between the continuum stress and the atomic force in the interphase X comes from the fact that the continuum stress rij can be considered as an equivalent of the Virial stress ~ rij defined at the atomistic level [35].”
Atomistic simulations of homogeneous dislocation nucleation in single crystal copper (2007, methodology): “For mechanical properties, the system stress is calculated using the virial definition without the kinetic portion [30], i.”
Continuum interpretation of virial stress in molecular simulations (2008, background): “Recently, a controversy was started in an article by Zhou (2003), in which he tried to prove by examples that virial stress (including the velocity terms) is not equivalent to Cauchy stress.”
Challenges in Multiscale Modeling of Polymer Dynamics (2013, methodology): “The stress tensor, σ(x), at the Gauss point can be calculated based on the modified virial stress [321], which is further used as the input for the continuum equation of motion (on the coarse scale).”