Phase Diagram of Carbon Nickel Tungsten: Superatom Model

Carbon solubility in face-centered cubic Ni-W alloys and the phase diagram of C-Ni-W are investigated by means of first principle calculations and semi-grand canonical Monte Carlo simulations. With density functional theory (DFT) total energies as fitting data, we build a superatom model for efficie...

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Veröffentlicht in:	arXiv.org 2017-05
Hauptverfasser:	Yao, Sanxi, Gao, Qin, Widom, Michael, Marvel, Christopher, Harmer, Martin
Format:	Artikel
Sprache:	eng
Schlagworte:	Carbon Computer simulation Density functional theory First principles Histograms Mathematical models Monte Carlo simulation Nickel base alloys Phase diagrams Physics - Materials Science Solubility Tungsten
Online-Zugang:	Volltext
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