Stability phase diagram of the Ir-Pt solid solution - numerical modelling from first principles

• Autorzy: Woźniakowski A. , Deniszczyk J.
• Języki publikacji: EN

Abstrakty

EN

First principles based numerical methods are used to determine the phase stability diagram of the Ir–Pt solid solution with A1-type crystal structure. Ising-like cluster expansion formalism was used to construct the lattice Hamiltonian. Phase diagram was calculated with the use of Monte Carlo simulations. Miscibility gap in this system was predicted. Calculated consolute temperature (TC) is about 1250 K at 50% of platinum when excess vibrational contribution to the free energy was included. The result is in good quantitative agreement with experimental data.

Słowa kluczowe

EN

ab-initio phase diagram modelling; Monte Carlo (MC) simulations; density functional theory; DFT

PL

obliczenia ab initio; modelowanie diagramu fazowego; symulacja Monte Carlo; teoria funkcjonału gęstości; DFT

• Wydawca: University of Silesia, Institute of Informatics, Computer Systems Department
• Czasopismo: Journal of Medical Informatics & Technologies
• Rocznik: 2013
• Tom: Vol. 22
• Strony: 265--269
• Opis fizyczny: Bibliogr. 26 poz., wykr.

Twórcy

autor

Woźniakowski A.

• Institute of Materials Science, University of Silesia, ul. 75 Pułku Piechoty 1A, 41-500 Chorzów, Poland.

autor

Deniszczyk J.

• Institute of Materials Science, University of Silesia, ul. 75 Pułku Piechoty 1A, 41-500 Chorzów, Poland.

Bibliografia

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