A molecular dynamics study of the static structure, thermodynamic and transport properties of liquid iron using the modified analytic embedded atom method

Using the modified analytic embedded atom method (MAEAM), we have carried out molecular dynamics (MD) simulation to compute structure,thermodynamic and transport properties of liquid iron. The Foiles type effective pair potential based on the MAEAM potential functions proposed by Quyang and co-worke...

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Bibliographic Details
Published inTurkish journal of physics Vol. 30; no. 4; pp. 295 - 302
Main Authors DALGIÇ, Serap, Şentürk, KOÇOĞLU, İbrahim
Format Journal Article
LanguageEnglish
Published TÜBİTAK 2006
Subjects
Atomlar ve Moleküller
Atoms and Molecules
Demir
Embedded atom model
Gömülü atom modeli
iron
liquid metal
molecular dynamics
Moleküler dinamik
Sıvı metal
Static structure factors
Statik yapı faktörleri
Structure of Condensed Matter and Radiation Physics
Termodinamik özellik
thermodynamic property
Yoğunlaşmış Madde Yapısı ve Radyasyon Fiziği
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Summary:Using the modified analytic embedded atom method (MAEAM), we have carried out molecular dynamics (MD) simulation to compute structure,thermodynamic and transport properties of liquid iron. The Foiles type effective pair potential based on the MAEAM potential functions proposed by Quyang and co-workers are shown to predict the pair distribution function well near its melting. The calculated thermodynamic properties such as, the internal energy, Helmholtz free energy and entropy are in a good agreement with experimental data. The results for the computed self-diffusion coefficients are in reasonable agreement with experiments and other works.
Bibliography:TMUH
ISSN:1300-0101