Maybe it is appropriate to clarify this. As a rule plasticity occurs via dislocation motion and/or nucleation. While these can be modelled it is a complex calculation to obtain the needed terms. If you are interested in this read up on terms such as Peierls stresses, e.g. https://en.wikipedia.org/wiki/Peierls_stress
On Thu, Nov 26, 2015 at 9:39 AM, Oleg Rubel <oru...@lakeheadu.ca> wrote: > Do you mean the ultimate material strength when you refer to "breaking > point”? > > Straightforward calculations (like this one > http://arxiv.org/pdf/1303.7259v1.pdf) are possible, but the obtained > result will be orders (!) of magnitude higher than any practical values. > The reason is that it is hard to capture mechanisms of materials plasticity > at such a small scale. > > Oleg > > > On Nov 26, 2015, at 02:35, Muhammad Sajjad <sajja...@gmail.com> wrote: > > > > Dear All > > Can we use WIEN2K fto know about breaking point of material? I know to > calculate phonon spectrum (using phonopy) for the stability of material > but not breaking. Also some information from elastic constant (like C11 = > Young Mod.). > > > > -- > > Kind Regards > > Muhammad Sajjad > > Post Doctoral Fellow > > KAUST, KSA. > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi
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