Correlation4

# Correlation4 - Family of Pair Distribution Functions Pair...

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University of Virginia, MSE 4270/6270: Introduction to Atomistic Simulations, Leonid Zhigilei Family of Pair Distribution Functions ∑∑ => = = = = N j N j i N j N j i i ρ π Nr ρ π Nr 1 ij 0 2 11 ij 0 2 ) r δ (r 2 1 ) r δ (r 4 1 g(r) Pair distribution function (PDF) : also often defined as (r) g ~ 4 G(r) 0 π r ρ = Reduced PDF : 1 - g(r) (r) g ~ = (r) g ~ 4 H(r) 0 2 ρ π r = Distance r (Å) G(r) (Atoms/Å 2 ) 0 4 8 12 16 20 -10 -5 0 5 10 15 Reduced Pair Distribution Function G(r) for FCC Au at 300 K or

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University of Virginia, MSE 4270/6270: Introduction to Atomistic Simulations, Leonid Zhigilei Family of PDF: Reduced Pair Distribution Function Reduced Pair Distribution Function G(r) for liquid Au
University of Virginia, MSE 4270/6270: Introduction to Atomistic Simulations, Leonid Zhigilei Family of PDF: Radial distribution function Radial distribution function: g(r) 4 R(r) 0 2 ρ π r = 12 6 24 g(r) can be used to calculate the average number of atoms located between r 1 and r 2 (define coordination numbers even in disordered state).

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## This note was uploaded on 02/14/2012 for the course MSE 4270 taught by Professor Zhigilei during the Fall '11 term at UVA.

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Correlation4 - Family of Pair Distribution Functions Pair...

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