Thermal and mechanical properties of Pt-Rh alloys

We utilize the many-body potentials developed by Sutton and Chen within the context of the tight-binding approach to study the bulk properties of metals and metal alloys in molecular dynamics (MD) simulations. In the simulations of PtRh alloys we used the MD algorithms based on an extended Hamiltoni...

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Bibliographic Details
Published in:Philosophical magazine letters 1997-04, Vol.75 (4), p.209-218
Main Authors: Dereli, G., Cagin, T., Uludogan, M., Tomak, M.
Format: Article
Language:English
Subjects:
Condensed matter: structure, mechanical and thermal properties
Elasticity, elastic constants
Exact sciences and technology
Heat capacities of solids
Mechanical and acoustical properties of condensed matter
Mechanical properties of solids
Physics
Thermal properties of condensed matter
Thermal properties of crystalline solids
Thermodynamic properties
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Summary:We utilize the many-body potentials developed by Sutton and Chen within the context of the tight-binding approach to study the bulk properties of metals and metal alloys in molecular dynamics (MD) simulations. In the simulations of PtRh alloys we used the MD algorithms based on an extended Hamiltonian formalism from the works of Andersen, Parrinello and Rahman, Nose, Hoover, and Cagin. The simulator program that we use generates information about various physical properties during the run time, along with critical trajectory and stepwise information which need to be analysed post production. The thermodynamical and mechanical properties are calculated using the statistical fluctuation expressions over the MD.
ISSN:0950-0839
1362-3036
DOI:10.1080/095008397179633