General equations of CALPHAD-type thermodynamic description for metallic nanoparticle systems

Joonho Lee; Ki Joo Sim

doi:10.1016/j.calphad.2013.07.008

General equations of CALPHAD-type thermodynamic description for metallic nanoparticle systems

Joonho Lee, Ki Joo Sim

Department of Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

40 Citations (Scopus)

Abstract

CALPHAD approach is very useful in predicting the change of phase diagram of a nanoparticle system from a bulk system. However, the CALPHAD-type thermodynamic descriptions for nanoparticles have not been generalized, yet. The present paper suggests the generalized equations to describe thermodynamic variables for nanoparticles. With the proposed general equations, thermodynamic properties of Ag-Au nanoparticle system were re-optimized. The calculated phase diagram showed reasonable agreement with the experimental data.

Original language	English
Pages (from-to)	129-132
Number of pages	4
Journal	Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
Volume	44
DOIs	https://doi.org/10.1016/j.calphad.2013.07.008
Publication status	Published - 2014 Mar

Keywords

Ag-Au nanoparticle
CALPHAD
Chemical potential
Nano Phase diagram
Surface effect
Thermodynamics

ASJC Scopus subject areas

Chemistry(all)
Chemical Engineering(all)
Computer Science Applications

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10.1016/j.calphad.2013.07.008

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abstract = "CALPHAD approach is very useful in predicting the change of phase diagram of a nanoparticle system from a bulk system. However, the CALPHAD-type thermodynamic descriptions for nanoparticles have not been generalized, yet. The present paper suggests the generalized equations to describe thermodynamic variables for nanoparticles. With the proposed general equations, thermodynamic properties of Ag-Au nanoparticle system were re-optimized. The calculated phase diagram showed reasonable agreement with the experimental data.",

keywords = "Ag-Au nanoparticle, CALPHAD, Chemical potential, Nano Phase diagram, Surface effect, Thermodynamics",

author = "Joonho Lee and Sim, {Ki Joo}",

note = "Funding Information: The authors are grateful to Dr. Rada Novakovic for her valuable discussions. This research was supported by the Space Core Technology Development Program through the Ministry of Education, Science and Technology ( NRF-2012M1A3A3A02033446 ). ",

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AU - Lee, Joonho

AU - Sim, Ki Joo

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Y1 - 2014/3

N2 - CALPHAD approach is very useful in predicting the change of phase diagram of a nanoparticle system from a bulk system. However, the CALPHAD-type thermodynamic descriptions for nanoparticles have not been generalized, yet. The present paper suggests the generalized equations to describe thermodynamic variables for nanoparticles. With the proposed general equations, thermodynamic properties of Ag-Au nanoparticle system were re-optimized. The calculated phase diagram showed reasonable agreement with the experimental data.

AB - CALPHAD approach is very useful in predicting the change of phase diagram of a nanoparticle system from a bulk system. However, the CALPHAD-type thermodynamic descriptions for nanoparticles have not been generalized, yet. The present paper suggests the generalized equations to describe thermodynamic variables for nanoparticles. With the proposed general equations, thermodynamic properties of Ag-Au nanoparticle system were re-optimized. The calculated phase diagram showed reasonable agreement with the experimental data.

KW - Ag-Au nanoparticle

KW - CALPHAD

KW - Chemical potential

KW - Nano Phase diagram

KW - Surface effect

KW - Thermodynamics

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SN - 0364-5916

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JO - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

JF - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

ER -

General equations of CALPHAD-type thermodynamic description for metallic nanoparticle systems

Abstract

Keywords

ASJC Scopus subject areas

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