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Mechanical and Materials Engineering Faculty Publications

Molecular Dynamics Simulation

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Full-Text Articles in Engineering

Defect Engineering: A Path Toward Exceeding Perfection, Hamed Attariani, Kasra Momeni, Kyle R. Adkins Jan 2017

Defect Engineering: A Path Toward Exceeding Perfection, Hamed Attariani, Kasra Momeni, Kyle R. Adkins

Mechanical and Materials Engineering Faculty Publications

Moving to nanoscale is a path to get perfect materials with superior properties. Yet defects, such as stacking faults (SFs), are still forming during the synthesis of nanomaterials and, according to common notion, degrade the properties. Here, we demonstrate the possibility of engineering defects to, surprisingly, achieve mechanical properties beyond those of the corresponding perfect structures. We show that introducing SFs with high density increases the Young’s Modulus and the critical stress under compressive loading of the nanowires above those of a perfect structure. The physics can be explained by the increase in intrinsic strain due to the presence of …


Molecular Dynamics Simulations Of Oscillatory Couette Flows With Slip Boundary Conditions, Nikolai V. Priezjev Sep 2012

Molecular Dynamics Simulations Of Oscillatory Couette Flows With Slip Boundary Conditions, Nikolai V. Priezjev

Mechanical and Materials Engineering Faculty Publications

The effect of interfacial slip on steady-state and time-periodic flows of monatomic liquids is investigated using non-equilibrium molecular dynamics simulations. The fluid phase is confined between atomically smooth rigid walls, and the fluid flows are induced by moving one of the walls. In steady shear flows, the slip length increases almost linearly with shear rate. We found that the velocity profiles in oscillatory flows are well described by the Stokes flow solution with the slip length that depends on the local shear rate. Interestingly, the rate dependence of the slip length obtained in steady shear flows is recovered when the …