First-Principles Molecular Mechanics Calculations of the Lattice Constant and Bulk Modulus for Au-Cu Nano-Alloy
International Journal of Science and Research (IJSR)

International Journal of Science and Research (IJSR)
www.ijsr.net | Open Access | Fully Refereed | Peer Reviewed International Journal

ISSN: 2319-7064



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Research Paper | Physics Science | Sudan | Volume 7 Issue 5, May 2018

First-Principles Molecular Mechanics Calculations of the Lattice Constant and Bulk Modulus for Au-Cu Nano-Alloy

M. E. Jahelnabi, M. H. Eisa, R. A. Alobaid, H. S. Bush

The unique mechanical properties of nanoparticles or Nano alloys allow for novel applications in wide fields. In this paper, we calculate the mechanical properties of nanoparticles. We performed atomistic simulations to study the structure and Elastic constants for Au-Cu Nano-Alloy. We used approaches to compute the bulk modulus and lattice constant, one based on a definition in terms of the lattice parameter derivative of the total energy and another in terms of the volume derivative of the pressure often used in simulations. Both give quantitatively similar results.

Keywords: Nano-alloy, lattice constant, bulk modulus, First principle calculation

Edition: Volume 7 Issue 5, May 2018

Pages: 94 - 97

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How to Cite this Article?

M. E. Jahelnabi, M. H. Eisa, R. A. Alobaid, H. S. Bush, "First-Principles Molecular Mechanics Calculations of the Lattice Constant and Bulk Modulus for Au-Cu Nano-Alloy", International Journal of Science and Research (IJSR), https://www.ijsr.net/search_index_results_paperid.php?id=ART20182100, Volume 7 Issue 5, May 2018, 94 - 97

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Research Paper, Physics Science, Sudan, Volume 7 Issue 5, May 2018

Pages: 94 - 97

First-Principles Molecular Mechanics Calculations of the Lattice Constant and Bulk Modulus for Au-Cu Nano-Alloy

M. E. Jahelnabi, M. H. Eisa, R. A. Alobaid, H. S. Bush

Share this Article



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