I am carrying out MD simulation of a system which consists of Cu and Be atoms. Cu exhibits FCC structure and Cu atoms are held together with metallic bonds whereas Be, usually, forms covalent bonds with its compounds.
1. What is the nature of chemical bond in CuBe alloy?
For Cu-Cu interactions, EAM potential is best suited.
2. What is the appropriate potentials for Be-Be and Cu-Be interactions?
On a general prespective, there are not really well working potentials for Cu-Be. The best would be to resort to first principles simulations rather than classical MD with non-benchmarked potentials. Having said that, the nature of the CuBe bond has been dscussed in the SANDIA report http://www.osti.gov/scitech/servlets/purl/654126 and can basically be seen as a mixed character with a covalent component as in metal-carbon compounds (see for discussion http://chemistry.stackexchange.com/questions/16261/metal-compounds-that-bond-covalently).
Concerning the EAM, there is no public library, mainly because these compounds with Be are covered by patents, industrial copyright and military issues. You can try to adapt the EAM proposed in Modelling and Simulation in Materials Science and Engineering, Volume 21, Number 8 (2013) (http://iopscience.iop.org/article/10.1088/0965-0393/21/8/085001/meta) and Journal of Applied Physics vol. 120, art. 045903 (2016).
On a general prespective, there are not really well working potentials for Cu-Be. The best would be to resort to first principles simulations rather than classical MD with non-benchmarked potentials. Having said that, the nature of the CuBe bond has been dscussed in the SANDIA report http://www.osti.gov/scitech/servlets/purl/654126 and can basically be seen as a mixed character with a covalent component as in metal-carbon compounds (see for discussion http://chemistry.stackexchange.com/questions/16261/metal-compounds-that-bond-covalently).
Concerning the EAM, there is no public library, mainly because these compounds with Be are covered by patents, industrial copyright and military issues. You can try to adapt the EAM proposed in Modelling and Simulation in Materials Science and Engineering, Volume 21, Number 8 (2013) (http://iopscience.iop.org/article/10.1088/0965-0393/21/8/085001/meta) and Journal of Applied Physics vol. 120, art. 045903 (2016).
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