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Author Topic: Stress effect  (Read 3309 times)

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Offline Abe

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Stress effect
« on: January 10, 2011, 11:36 »
sir,
     with this i attached one file from Anisotropy of the Stone-Wales Defect and Warping of Graphene Nano-ribbons: A First-principles Analysis .i need to introduce the stress in GNR.i dont know how to introduce Stress in GNR using ATK.In that paper they used Quantumespresso software to get the result.


could you help me how to introduce Stress in GNR using ATK.

« Last Edit: January 12, 2011, 19:30 by Abe »
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Offline zh

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Re: Stress effect
« Reply #1 on: January 10, 2011, 15:34 »
Several days before, I have made a reply to someone's question for a nearly same topic (i.e., how to introduce the stress) in forum.  Unfortunately, it seems to have been removed by someone.

The uniaxial tensile stress along the ribbon axis can by introduced simply by expanding the lattice constant along the ribbon axis and optimizing the atomic coordinates.
« Last Edit: January 10, 2011, 15:38 by zh »
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Offline Anders Blom

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Re: Stress effect
« Reply #2 on: January 10, 2011, 16:07 »
By pure luck I had that post open in a window, and so I was able to at least salvage a screenshot of it!
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Offline zh

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Re: Stress effect
« Reply #3 on: January 11, 2011, 02:15 »
Thank you very much for getting it back!
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Offline Abe

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Re: Stress effect
« Reply #4 on: January 11, 2011, 05:44 »
thank you very much sir
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