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COMPUTATIONAL MODELING OF MATERIALS: THREE HIERARCHICAL LEVELS

COMPUTATIONAL MODELING OF MATERIALS: THREE HIERARCHICAL LEVELS. Embedded Atom Method Energy Functions (D.J.Oh and R.A.Johnson, 1989 , Atomic Simulation of Materials, Edts:V Vitek and D.J.Srolovitz,p 233 ). The total internal energy of the crystal. where. and.

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COMPUTATIONAL MODELING OF MATERIALS: THREE HIERARCHICAL LEVELS

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  1. COMPUTATIONAL MODELING OF MATERIALS: THREE HIERARCHICAL LEVELS

  2. Embedded Atom Method EnergyFunctions (D.J.Oh and R.A.Johnson, 1989 ,Atomic Simulation of Materials, Edts:V Vitek and D.J.Srolovitz,p 233) The total internal energy of the crystal where and Internal energy associated with atom i Embedded Energy of atom i. Contribution to electron density of ith atom and jth atom. Two body central potential between ith atom and jth atom.

  3. Embedded energy is of the form where are equilibrium and cut off interatomic separations

  4. The constants required in the above equation are listed for Al, Cu and Mg atoms below

  5. CONSTRUCTION OF COMPUTATIONAL CRYSTAL CONSTRUCTION OF COMPUTATIONAL CRYSTAL

  6. BOUNDARY CONDITIONS FOR GB SLIDING

  7. 3 GB Sliding and Migration at 500K (Applied Shear)

  8. Mg Al y GB

  9. Energy distribution at grain boundaries

  10. Note:

  11. Radius Distribution Function (RDF)

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