EMBEDDED ATOM

Introduction

• With respect to computational physics and  chemistry it is a method of approximation
• I necessarily describes the energy between two successive atoms which is known as inter atomic potential.
• EAM is related to the theory known as tight binding.
• These methods are also known as Finns Sinclair model.

MODEL SIMULATION

• Within a simulation the necessary potential energy of an atom is given by:-

EXPLANATION OF EQUATION:

• Rij is the corresponding distance between the atoms i and j.

• The potential function is denoted by the symbols fi(i,j).

• The embedding function F implies the force required to implant an atom of the type alpha inside the electron cloud.

DESCRIPTION:

• Having said that the electron cloud is essentially the summation of many atoms by a cut off radius.

NOTE:

• Within Binary alloys the EAM energy(potential) requires 7 individual functions:-

1. 2 electron cloud distributions
2. 2 embedding functions
3. 3 pair interactions(B-B,A-B,A-A)

• Usually these functions are tabulated with the aid of tables and extended using cubic splines.

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