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The Journal of Chemical Physics

Volumn 93, Issue 6, 1990, Pages 4413-4426

Corrected effective medium method. V. Simplifications for molecular dynamics and Monte Carlo simulations

(4) Stave, Mark S a Sanders, David E a,b Raeker, Todd J a DePristo, Andrew E a

a IOWA STATE UNIVERSITY (United States)

b IBM (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0039613211 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.458724 Document Type: Article

Times cited : (120)

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- Since [Formula Omitted] [Formula Omitted] was not known at sufficiently large densities for the system of interest here, it was supplemented with two high density binding energies for H in bulk Pd. These values are the experimental heat of solution at infinite dilution {[Formula Omitted] [Ref. 31 (a)], along with the vibrational frequency of a H atom in its bulk octahedral site of 0.066 eV [Ref. 31 (b)]} and the estimated tetrahedral minus octahedral energy of [Formula Omitted] (Ref. 32). This difference cannot change by more than 0.2 eV and still have the more stable site be octahedral. The embedding function region of importance for H on Pd(111) is insensitive to such a small change. The added complication has nothing to do with MD/MC‐CEM and is only mentioned since the reader may wonder about the origin of the high density points for [Formula Omitted] in Fig. 3. Alternatively, one could do further SCF‐LD calculations of [Formula Omitted]

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