[Pw_forum] Question regarding calculation for elastic constants, shear modulus and young modulus
bamidele ibrahim
bamideleibrahim at yahoo.com
Fri Jan 18 23:57:00 CET 2013
Dear Tram,
To do elastic constant calculation, there two ways to it. In the first approach, you can do stress-strain calculation using the concept in the work of Richard Martin in this article OH Nielsen, RM Martin - Physical Review B, 1985 or energy-strain calculation using the approach in this article http://iopscience.iop.org/0953-8984/15/30/312;jsessionid=2D0C2CFEF512D7EA6CF9879C4A26EC42.c1. I hope this information will help you in your calculation.
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Adetunji Bamidele Ibrahim(PhD Student)
Department of physics,University of Agriculture,
Abeokuta, Ogun State,Nigeria.
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________________________________
From: Tram Bui <trambui at u.boisestate.edu>
To: PWSCF Forum <pw_forum at pwscf.org>
Sent: Friday, January 18, 2013 11:09 PM
Subject: Re: [Pw_forum] Question regarding calculation for elastic constants, shear modulus and young modulus
Dear QE Users and Ali,
Unfortunately, I found most of the link were broken and I couldn't find much information. Would you give me sue other source that can be use for calculation of elastic constants, shear and found modulus using QE code? and is it possible to obtain elastic constants at different Temp. in QE?
Regards,
Tram
On Fri, Jan 18, 2013 at 2:35 PM, Tram Bui <trambui at u.boisestate.edu> wrote:
Dear Everyone,
> I have a follow up question from my last post that would it be possible to do calculation using QE codes to obtain elastic constants at different temperature?
>
>
>Regards,
>Tram
>
>
>
>On Fri, Jan 18, 2013 at 2:26 PM, Tram Bui <trambui at u.boisestate.edu> wrote:
>
>Thank you very much, Ali
>>Tram
>>
>>
>>
>>On Fri, Jan 18, 2013 at 2:20 PM, Ali KACHMAR <kachmar_ali at hotmail.fr> wrote:
>>
>>Dear Tram,
>>>
>>>Please find below two posts are useful to what are you willing to do
>>>
>>>http://www.democritos.it/pipermail/pw_forum/2012-May/024015.html
>>>
>>>http://www.democritos.it/pipermail/pw_forum/2011-November/022483.html
>>>
>>>
>>>Ali
>>>
>>>
>>>
>>>________________________________
>>>Date: Fri, 18 Jan 2013 13:47:50 -0700
>>>From: trambui at u.boisestate.edu
>>>To: pw_forum at pwscf.org
>>>Subject: [Pw_forum] Question regarding calculation for elastic constants, shear modulus and young modulus
>>>
>>>
>>>Dear all QE Users,
>>> Would you give me some insight information on how to set up the input files in order to calculate for the following material properties? elastic constant, shear modulus (G) and young modulus (E). If there is an tutorial on this, would you please direct me to it?
>>>
>>>
>>>Best regards,
>>> Tram Bui
>>>
>>>M.S. Materials Science & Engineering
>>>trambui at u.boisestate.edu
>>>
>>>_______________________________________________
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>>
>>
>>
>>--
>>
>>Tram Bui
>>
>>M.S. Materials Science & Engineering
>>trambui at u.boisestate.edu
>>
>
>
>
>--
>Tram Bui
>
>M.S. Materials Science & Engineering
>trambui at u.boisestate.edu
>
--
Tram Bui
M.S. Materials Science & Engineering
trambui at u.boisestate.edu
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