iMechanica - Virial Stress
https://imechanica.org/taxonomy/term/638
enContinuum interpretation of virial stress in molecular simulations
https://imechanica.org/node/3060
<div class="field field-name-taxonomy-vocabulary-6 field-type-taxonomy-term-reference field-label-hidden"><div class="field-items"><div class="field-item even"><a href="/taxonomy/term/76">research</a></div></div></div><div class="field field-name-taxonomy-vocabulary-8 field-type-taxonomy-term-reference field-label-hidden"><div class="field-items"><div class="field-item even"><a href="/taxonomy/term/93">molecular dynamics</a></div><div class="field-item odd"><a href="/taxonomy/term/638">Virial Stress</a></div></div></div><div class="field field-name-body field-type-text-with-summary field-label-hidden"><div class="field-items"><div class="field-item even"><p><em>Arun K. Subramaniyan</em> and C. T. Sun, <em>accepted for publication in International Journal of Solids and Structures</em>, <a href="http://dx.doi.org/10.1016/j.ijsolstr.2008.03.016">doi:10.1016/j.ijsolstr.2008.03.016</a> </p>
<p>
The equivalence of the virial stress and Cauchy stress is reviewed<br />
using both theoretical arguments and numerical simulations. Using<br />
thermoelasticity problems as examples, we numerically demonstrate that<br />
virial stress is equivalent to the continuum Cauchy stress. Neglecting<br />
the velocity terms in the definition of virial stress as many authors<br />
have recently suggested, can cause significant errors in interpreting<br />
MD simulation results at elevated temperatures (T > 0 K).
</p>
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<tr class="odd"><td><span class="file"><img class="file-icon" alt="PDF icon" title="application/pdf" src="/modules/file/icons/application-pdf.png" /> <a href="https://imechanica.org/files/Virial_Stress_IJSS.pdf" type="application/pdf; length=788634" title="Virial_Stress_IJSS.pdf">Virial_Stress_IJSS.pdf</a></span></td><td>770.15 KB</td> </tr>
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</div></div></div>Mon, 14 Apr 2008 15:29:40 +0000Arun K. Subramaniyan3060 at https://imechanica.orghttps://imechanica.org/node/3060#commentshttps://imechanica.org/crss/node/3060Equivalence of Virial stress to Continuum Cauchy Stress
https://imechanica.org/node/871
<div class="field field-name-taxonomy-vocabulary-6 field-type-taxonomy-term-reference field-label-hidden"><div class="field-items"><div class="field-item even"><a href="/taxonomy/term/76">research</a></div></div></div><div class="field field-name-taxonomy-vocabulary-8 field-type-taxonomy-term-reference field-label-hidden"><div class="field-items"><div class="field-item even"><a href="/taxonomy/term/628">MD</a></div><div class="field-item odd"><a href="/taxonomy/term/638">Virial Stress</a></div></div></div><div class="field field-name-body field-type-text-with-summary field-label-hidden"><div class="field-items"><div class="field-item even"><p align="justify">Calculating stresses in MD simulations is a controversial topic. There are two different schools of thought about the equivalence of the virial stress to the continuum Cauchy stress; for and against. Some argue based on momentum balance, that only the potential contribution to the virial stress should be considered as the continuum Cauchy stress. However, others assert that the total virial stress that contains both the kinetic and potential parts is indeed the quantity that corresponds to the Cauchy stress in continuum mechanics. We used a simple thermo-elastic analysis to verify the validity of using the total virial stress as the continuum Cauchy stress and found that the total virial stress is indeed the continuum Cauchy stress. </p>
<p align="justify">Some details of our simulations can be found in the attached document.</p>
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<tr class="odd"><td><span class="file"><img class="file-icon" alt="PDF icon" title="application/pdf" src="/modules/file/icons/application-pdf.png" /> <a href="https://imechanica.org/files/VirialStress_imechanica_0.pdf" type="application/pdf; length=75661" title="VirialStress_imechanica.pdf">VirialStress_imechanica.pdf</a></span></td><td>73.89 KB</td> </tr>
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</div></div></div>Mon, 19 Feb 2007 04:01:14 +0000Arun K. Subramaniyan871 at https://imechanica.orghttps://imechanica.org/node/871#commentshttps://imechanica.org/crss/node/871Error | iMechanica