Invariance of truncated cluster expansions for first-principles alloy thermodynamics

Physical Review B ◽

10.1103/physrevb.71.212201 ◽

2005 ◽

Vol 71 (21) ◽

Cited By ~ 24

Author(s):

Marcel H. F. Sluiter ◽

Y. Kawazoe

Keyword(s):

First Principles ◽

Cluster Expansions ◽

Alloy Thermodynamics

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Reliable First-Principles Alloy Thermodynamics via Truncated Cluster Expansions

Physical Review Letters ◽

10.1103/physrevlett.92.255702 ◽

2004 ◽

Vol 92 (25) ◽

Cited By ~ 94

Author(s):

Nikolai A. Zarkevich ◽

D. D. Johnson

Keyword(s):

First Principles ◽

Cluster Expansions ◽

Alloy Thermodynamics

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Quantifying uncertainties in first-principles alloy thermodynamics using cluster expansions

Journal of Computational Physics ◽

10.1016/j.jcp.2016.07.016 ◽

2016 ◽

Vol 323 ◽

pp. 17-44 ◽

Cited By ~ 9

Author(s):

Manuel Aldegunde ◽

Nicholas Zabaras ◽

Jesper Kristensen

Keyword(s):

First Principles ◽

Cluster Expansions ◽

Alloy Thermodynamics

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A first principles investigation of the oxygen adsorption on Zr(0001) surface using cluster expansions

Applied Surface Science ◽

10.1016/j.apsusc.2017.06.210 ◽

2017 ◽

Vol 423 ◽

pp. 1035-1044 ◽

Cited By ~ 10

Author(s):

Adib J. Samin ◽

Christopher D. Taylor

Keyword(s):

First Principles ◽

Oxygen Adsorption ◽

Cluster Expansions

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First-Principles Alloy Thermodynamics

Multiscale Modeling ◽

10.1201/b10454-10 ◽

2010 ◽

pp. 127-148

Keyword(s):

First Principles ◽

Alloy Thermodynamics

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Methods for First-Principles Alloy Thermodynamics

JOM ◽

10.1007/s11837-013-0764-3 ◽

2013 ◽

Vol 65 (11) ◽

pp. 1523-1532 ◽

Cited By ~ 39

Author(s):

Axel van de Walle

Keyword(s):

First Principles ◽

Alloy Thermodynamics

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Atomic Arrangements in AuPt/Pt(100) and AuPd/Pd(100) Surface Alloys: A Monte Carlo Study Using First Principles-Based Cluster Expansions

The Journal of Physical Chemistry C ◽

10.1021/jp205970f ◽

2011 ◽

Vol 115 (43) ◽

pp. 21205-21210 ◽

Cited By ~ 4

Author(s):

J. Adam Stephens ◽

Gyeong S. Hwang

Keyword(s):

Monte Carlo ◽

First Principles ◽

Monte Carlo Study ◽

Surface Alloys ◽

Cluster Expansions

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First-Principles Simulations of Alloy Thermodynamics in Megabar Pressure Range

NATO Science for Peace and Security Series B: Physics and Biophysics - High-Pressure Crystallography ◽

10.1007/978-90-481-9258-8_27 ◽

2010 ◽

pp. 341-351

Author(s):

Igor A. Abrikosov

Keyword(s):

First Principles ◽

Pressure Range ◽

Alloy Thermodynamics

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Metaphysical First Principles of the Doctrine of Virtue

Kant: <I>The Metaphysics of Morals</I> ◽

10.1017/9781316091388.008 ◽

2018 ◽

pp. 149-182 ◽

Cited By ~ 1

Keyword(s):

First Principles

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Transferability of first principles derived torsional potentials for mesogenic molecules and fragments

Molecular Physics ◽

10.1080/00268979809482281 ◽

1998 ◽

Vol 93 (6) ◽

pp. 947-954 ◽

Cited By ~ 12

Author(s):

C.J. ADAM ◽

S.J. CLARK ◽

M.R. WILSON ◽

G.J. ACKLAND ◽

J. CRAIN

Keyword(s):

First Principles ◽

Torsional Potentials

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A first-principles Hartree-Fock description of MnO at high pressures

Philosophical Magazine B ◽

10.1080/014186398259112 ◽

1998 ◽

Vol 77 (4) ◽

pp. 1063-1075

Author(s):

W. C. Mackrodt, E.-A. Williamson, D. W

Keyword(s):

First Principles ◽

High Pressures ◽

Hartree Fock

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