Supplément au Journal de Physique Colloques

Short-range order in binary and multiple principal element alloys: A review

Yuxin Liu, Hongbo Lou, Fei Zhang, Zhidan Zeng and Qiaoshi Zeng
Matter and Radiation at Extremes 10 (4) (2025)
https://doi.org/10.1063/5.0275123

Density functional thermodynamic description of spin, phonon and displacement degrees of freedom in antiferromagnetic-to-paramagnetic phase transition in YNiO3

J.L. Du, O.I. Malyi, S.-L. Shang, Y. Wang, X.-G. Zhao, F. Liu, A. Zunger and Z.-K. Liu
Materials Today Physics 27 100805 (2022)
https://doi.org/10.1016/j.mtphys.2022.100805

Formation of the ABC6-type ordered structure in fcc alloys

Ken-ichi Ohshima, Miwako Takahashi and Hiroshi Iwasaki
International Journal of Materials Research 97 (3) 234 (2022)
https://doi.org/10.1515/ijmr-2006-0040

Cluster Variation Method Analysis of Correlations and Entropy in BCC Solid Solutions

Nathaniel Hoffman and Michael Widom
Metallurgical and Materials Transactions A 52 (5) 1551 (2021)
https://doi.org/10.1007/s11661-021-06182-z

Analysis of Au–Pd driving forces via the effective site energy model: LRO, antisites and enthalpy of permutation

F Berthier and B Legrand
Journal of Physics: Condensed Matter 32 (35) 354001 (2020)
https://doi.org/10.1088/1361-648X/ab87ce

Order-disorder or phase-separation transition: Analysis of the Au-Pd system by the effective site energy model

F. Berthier, J. Creuze, T. Gabard, et al.
Physical Review B 99 (1) (2019)
https://doi.org/10.1103/PhysRevB.99.014108

Revealing the stability, elastic properties and electronic structures of Pd-V intermetallics via first principle calculations

YunXuan Zhou, Pei Yan, XiaoYu Chong and Jing Feng
AIP Advances 8 (10) (2018)
https://doi.org/10.1063/1.5051070

The Third Law of Thermodynamics: Phase equilibria and phase diagrams at low temperatures

David E. Laughlin and William A. Soffa
Acta Materialia (2017)
https://doi.org/10.1016/j.actamat.2017.11.037

Phase stability, ordering tendencies, and magnetism in single-phase fcc Au-Fe nanoalloys

I. A. Zhuravlev, S. V. Barabash, J. M. An and K. D. Belashchenko
Physical Review B 96 (13) (2017)
https://doi.org/10.1103/PhysRevB.96.134109

First-principles Calculation for Spinodal Ordering

Tetsuo Mohri
Materia Japan 53 (9) 394 (2014)
https://doi.org/10.2320/materia.53.394

Efficient determination of alloy ground-state structures

Atsuto Seko, Kazuki Shitara and Isao Tanaka
Physical Review B 90 (17) (2014)
https://doi.org/10.1103/PhysRevB.90.174104

Atomic ordering in Au-(42 to 50) at.%Pd: A diffuse scattering and first-principles investigation

B. Schönfeld, C. R. Sax and A. V. Ruban
Physical Review B 85 (1) (2012)
https://doi.org/10.1103/PhysRevB.85.014204

Re-Examination of A1 → L1₀ Ordering: Generalized Bragg-Williams Model with Elastic Relaxation

William A. Soffa, David E. Laughlin and Nitin Singh
Solid State Phenomena 172-174 608 (2011)
https://doi.org/10.4028/www.scientific.net/SSP.172-174.608

Fe–Ni many-body potential for metallurgical applications

G Bonny, R C Pasianot and L Malerba
Modelling and Simulation in Materials Science and Engineering 17 (2) 025010 (2009)
https://doi.org/10.1088/0965-0393/17/2/025010

Fitting interatomic potentials consistent with thermodynamics: Fe, Cu, Ni and their alloys

G. Bonny, R.C. Pasianot and L. Malerba
Philosophical Magazine 89 (34-36) 3451 (2009)
https://doi.org/10.1080/14786430903299337

Identifying the minimum-energy atomic configuration on a lattice: Lamarckian twist on Darwinian evolution

Mayeul d’Avezac and Alex Zunger
Physical Review B 78 (6) (2008)
https://doi.org/10.1103/PhysRevB.78.064102

Alloy Physics

Tetsuo Mohri
Alloy Physics 525 (2007)
https://doi.org/10.1002/9783527614196.ch10

Global space-group optimization problem: Finding the stablest crystal structure without constraints

Giancarlo Trimarchi and Alex Zunger
Physical Review B 75 (10) (2007)
https://doi.org/10.1103/PhysRevB.75.104113

Modeling breakup and relaxation of Newtonian droplets using the advected phase-field approach

J. Beaucourt, T. Biben, A. Leyrat, and C. Verdier
Physical Review E 75 (2) 021405 (2007)
https://doi.org/10.1103/PhysRevE.75.021405

Grain-Boundary Grooving and Agglomeration of Alloy Thin Films with a Slow-Diffusing Species

Mathieu Bouville, and Dongzhi Chi
Physical Review Letters 98 (8) 085503 (2007)
https://doi.org/10.1103/PhysRevLett.98.085503

Finding the atomic configuration with a required physical property in multi-atom structures

Mayeul d’Avezac and Alex Zunger
Journal of Physics: Condensed Matter 19 (40) 402201 (2007)
https://doi.org/10.1088/0953-8984/19/40/402201

Some observed bcc, fcc, and hcp superstructures

M. H. F. Sluiter
Phase Transitions 80 (4-5) 299 (2007)
https://doi.org/10.1080/01411590701228562

Stability and ordering properties of fcc alloys based on Rh, Ir, Pd, and Pt

P. E. A. Turchi, V. Drchal and J. Kudrnovský
Physical Review B 74 (6) (2006)
https://doi.org/10.1103/PhysRevB.74.064202

Ab initiocalculation of the phase stability in Au-Pd and Ag-Pt alloys

Marcel H. F. Sluiter, C. Colinet and Alain Pasturel
Physical Review B 73 (17) (2006)
https://doi.org/10.1103/PhysRevB.73.174204

Prediction of unusual stable ordered structures of Au-Pd alloys via a first-principles cluster expansion

Sergey V. Barabash, Volker Blum, Stefan Müller and Alex Zunger
Physical Review B 74 (3) (2006)
https://doi.org/10.1103/PhysRevB.74.035108

Near-surface microstructure of Pt-Rh(110) and (111) surfaces

Ch. Steiner, B. Schönfeld, M. M. I. P. van der Klis, et al.
Physical Review B 73 (17) 174205 (2006)
https://doi.org/10.1103/PhysRevB.73.174205

Thermodynamic assessment of the Cu−Pt system

Taichi Abe, Bo Sundman and Hidehiro Onodera
Journal of Phase Equilibria and Diffusion 27 (1) 5 (2006)
https://doi.org/10.1361/105497196X92736

First-principle Thoery of Phase Stability, Phase Equilibria and Phase Transition of Ordered Compounds

Tetsuo Mohri
MRS Proceedings 980 (2006)
https://doi.org/10.1557/PROC-980-0980-II02-01

Structural complexity in binary bcc ground states: The case of bcc Mo-Ta

Volker Blum and Alex Zunger
Physical Review B 69 (2) (2004)
https://doi.org/10.1103/PhysRevB.69.020103

Phase stability and magnetism in NiPt and NiPd alloys

Durga Paudyal and Abhijit Mookerjee
Journal of Physics: Condensed Matter 16 (32) 5791 (2004)
https://doi.org/10.1088/0953-8984/16/32/015

High-strength age hardening copper–titanium alloys: redivivus

W.A. Soffa and D.E. Laughlin
Progress in Materials Science 49 (3-4) 347 (2004)
https://doi.org/10.1016/S0079-6425(03)00029-X

Structure and electronic properties of the orthorhombic MoRuP superconductor prepared at high pressure

W. Wong-Ng, W. Y. Ching, Yong-Nian Xu, et al.
Physical Review B 67 (14) 144523 (2003)
https://doi.org/10.1103/PhysRevB.67.144523

Study of phase stability in NiPt systems

Durga Paudyal, Tanusri Saha-Dasgupta and Abhijit Mookerjee
Journal of Physics: Condensed Matter 15 (7) 1029 (2003)
https://doi.org/10.1088/0953-8984/15/7/302

Adaptive Crystal Structures: CuAu and NiPt

M. Sanati, L. G. Wang and Alex Zunger
Physical Review Letters 90 (4) (2003)
https://doi.org/10.1103/PhysRevLett.90.045502

Formation and stability of transitional long-period superstructures in Al-rich Ti-Al single crystals

T. Nakano, K. Hayashi and Y Umakoshi
Philosophical Magazine A 82 (4) 763 (2002)
https://doi.org/10.1080/01418610208243201

First-Principles Predictions of Yet-Unobserved Ordered Structures in the Ag-Pd Phase Diagram

Stefan Müller and Alex Zunger
Physical Review Letters 87 (16) (2001)
https://doi.org/10.1103/PhysRevLett.87.165502

The phase diagram and electronic structure of Pd-V alloys:ab initiodensity functional calculations

Robin Hirschl, Jürgen Hafner and Yannick Jeanvoine
Journal of Physics: Condensed Matter 13 (14) 3545 (2001)
https://doi.org/10.1088/0953-8984/13/14/324

A Study of Short-Range Order in an F.C.C.-Based Stoichiometric A0.5B0.5 Solid Solution

J. Buršík and G. C. Weatherly
physica status solidi (a) 176 (2) 835 (1999)
https://doi.org/10.1002/(SICI)1521-396X(199912)176:2<835::AID-PSSA835>3.0.CO;2-4

Magnetic destabilization ofNi7Al

C. Wolverton and Alex Zunger
Physical Review B 59 (19) 12165 (1999)
https://doi.org/10.1103/PhysRevB.59.12165

Monte Carlo Study of Ordering Processes in fcc-Based Ni–Mo Alloys

S. Hata, H. Fujita, C. G. Schlesier, et al.
Materials Transactions, JIM 39 (1) 133 (1998)
https://doi.org/10.2320/matertrans1989.39.133

Kinetics of ordering and spinodal decomposition in the pair approximation

Long-Qing Chen
Physical Review B 58 (9) 5266 (1998)
https://doi.org/10.1103/PhysRevB.58.5266

Electronic quasichemical formalism: Application to arsenic deactivation in silicon

M. A. Berding, and A. Sher
Physical Review B 58 (7) 3853 (1998)
https://doi.org/10.1103/PhysRevB.58.3853

Cation and vacancy ordering inLixCoO2

C. Wolverton and Alex Zunger
Physical Review B 57 (4) 2242 (1998)
https://doi.org/10.1103/PhysRevB.57.2242

Structure families of superconducting oxides and interstitial alloys

J Hauck and K Mika
Superconductor Science and Technology 11 (7) 614 (1998)
https://doi.org/10.1088/0953-2048/11/7/003

Effect of the vacancy interaction on antiphase domain growth in a two-dimensional binary alloy

Marcel Porta, Carlos Frontera, Eduard Vives, and Teresa Castán
Physical Review B 56 (9) 5261 (1997)
https://doi.org/10.1103/PhysRevB.56.5261

Properties of Complex Inorganic Solids

David Le Bolloc’h, Alphonse Finel and René Caudron
Properties of Complex Inorganic Solids 31 (1997)
https://doi.org/10.1007/978-1-4615-5943-6_5

Properties of Complex Inorganic Solids

Tanusri Saha-Dasgupta, Indra Dasgupta and Abhijit Mookerjee
Properties of Complex Inorganic Solids 25 (1997)
https://doi.org/10.1007/978-1-4615-5943-6_4

Diffuse x-ray scattering of Ag–13.4 at. % Al

S. Y. Yu, B. Schönfeld, and G. Kostorz
Physical Review B 56 (14) 8535 (1997)
https://doi.org/10.1103/PhysRevB.56.8535

Order and disorder in the highly defective oxides TiOx, VOx and NbOx

R. Tétot, C. Giaconia and G. Boureau
Computational Materials Science 8 (1-2) 136 (1997)
https://doi.org/10.1016/S0927-0256(97)00026-8

Theoretical study of ordering in Fe-Al alloys based on a density-functional generalized-perturbation method

S. K. Bose, V. Drchal, J. Kudrnovský, O. Jepsen and O. K. Andersen
Physical Review B 55 (13) 8184 (1997)
https://doi.org/10.1103/PhysRevB.55.8184

Kinetic features of phase separation under alloy ordering

V. Yu. Dobretsov, and V. G. Vaks
Physical Review B 54 (5) 3227 (1996)
https://doi.org/10.1103/PhysRevB.54.3227

First-principles calculation of the pressure dependence of phase equilibria in the Al-Li system

Marcel H. F. Sluiter, Y. Watanabe, D. de Fontaine and Y. Kawazoe
Physical Review B 53 (10) 6137 (1996)
https://doi.org/10.1103/PhysRevB.53.6137

Monte Carlo study of the domain growth in nonstoichiometric two-dimensional binary alloys

Marcel Porta, and Teresa Castán
Physical Review B 54 (1) 166 (1996)
https://doi.org/10.1103/PhysRevB.54.166

Stability of Materials

P. E. A. Turchi, Prabhakar P. Singh and G. M. Stocks
NATO ASI Series, Stability of Materials 355 367 (1996)
https://doi.org/10.1007/978-1-4613-0385-5_26

Phase Stability under High-Pressure in two Precipitation Strengthened Alloys

Marcel H. F. Sluiter, Y. Watanabe and Y. Kawazoe
Materials Transactions, JIM 37 (4) 663 (1996)
https://doi.org/10.2320/matertrans1989.37.663

Total-energy study of hydrogen ordering inPdHx(0⩽x⩽1)

Yan Wang, Sheng N. Sun and M. Y. Chou
Physical Review B 53 (1) 1 (1996)
https://doi.org/10.1103/PhysRevB.53.1

Local atomic order and individual pair displacements of Fe_{46.5}Ni_{53.5} and Fe_{22.5}Ni_{77.5} from diffuse x-ray scattering studies

X. Jiang, G. E. Ice, C. J. Sparks, L. Robertson, and P. Zschack
Physical Review B 54 (5) 3211 (1996)
https://doi.org/10.1103/PhysRevB.54.3211

Linear-programming method for obtaining effective cluster interactions in alloys from total-energy calculations: Application to the fcc Pd-V system

G. D. Garbulsky and G. Ceder
Physical Review B 51 (1) 67 (1995)
https://doi.org/10.1103/PhysRevB.51.67

Augmented-space recursive technique for the analysis of alloy phase stability in random binary alloys

Indra Dasgupta, Tanusri Saha and Abhijit Mookerjee
Physical Review B 51 (6) 3413 (1995)
https://doi.org/10.1103/PhysRevB.51.3413

Effects of site correlations on the local structure of strain-relaxed semiconductor alloys

Matthew R. Weidmann and Kathie E. Newman
Physical Review B 51 (8) 4962 (1995)
https://doi.org/10.1103/PhysRevB.51.4962

Short- and long-range order of the binary Madelung lattice

C. Wolverton and Alex Zunger
Physical Review B 51 (11) 6876 (1995)
https://doi.org/10.1103/PhysRevB.51.6876

Site preference of ternary additions inNi3Al

Marcel H. F. Sluiter and Y. Kawazoe
Physical Review B 51 (7) 4062 (1995)
https://doi.org/10.1103/PhysRevB.51.4062

Disorder and electronic properties of substituted perylene radical-cation salts

V. Ilakovac, S. Ravy, and A. Moradpour
Physical Review B 52 (6) 4108 (1995)
https://doi.org/10.1103/PhysRevB.52.4108

A first principles technique for the analysis of alloy phase stability in random binary alloys

A Mookerjee
Bulletin of Materials Science 18 (1) 3 (1995)
https://doi.org/10.1007/BF02745266

First-principles study of hydrogen ordering in β-YH_{2+x}

Sheng N. Sun, Yan Wang, and M. Y. Chou
Physical Review B 49 (10) 6481 (1994)
https://doi.org/10.1103/PhysRevB.49.6481

Ordering inBxC1−xcompounds with the graphite structure

Rita Magri
Physical Review B 49 (4) 2805 (1994)
https://doi.org/10.1103/PhysRevB.49.2805

Unequal wave vectors in short- versus long-range ordering in intermetallic compounds

Z. W. Lu and Alex Zunger
Physical Review B 50 (10) 6626 (1994)
https://doi.org/10.1103/PhysRevB.50.6626

First-principles simulated-annealing study of phase transitions and short-range order in transition-metal and semiconductor alloys

Z. W. Lu, D. B. Laks, S.-H. Wei and Alex Zunger
Physical Review B 50 (10) 6642 (1994)
https://doi.org/10.1103/PhysRevB.50.6642

Introducing distant interactions in the cluster variation method

Marcel Sluiter
Computational Materials Science 2 (2) 293 (1994)
https://doi.org/10.1016/0927-0256(94)90111-2

Comparison of two cluster-expansion methods for the energetics of Pd-V alloys

C. Wolverton and Alex Zunger
Physical Review B 50 (15) 10548 (1994)
https://doi.org/10.1103/PhysRevB.50.10548

Lattice-gas-model approach to understanding the structures of lithium transition-metal oxides LiMO2

W. Li, J. N. Reimers and J. R. Dahn
Physical Review B 49 (2) 826 (1994)
https://doi.org/10.1103/PhysRevB.49.826

Solid State Physics

D. De Fontaine
Solid State Physics 47 33 (1994)
https://doi.org/10.1016/S0081-1947(08)60639-6

Augmented-space recursive method for the study of short-ranged ordering effects in binary alloys

Tanusri Saha, Indra Dasgupta, and Abhijit Mookerjee
Physical Review B 50 (18) 13267 (1994)
https://doi.org/10.1103/PhysRevB.50.13267

First-principles study of effective cluster interactions and enthalpies of formation of substoichiometricVC1−x

V. Ozoliņš and J. Häglund
Physical Review B 48 (8) 5069 (1993)
https://doi.org/10.1103/PhysRevB.48.5069

Crossover from metastable to unstable facet growth on Si(111)

R. J. Phaneuf, N. C. Bartelt, and Ellen D. Williams
Physical Review Letters 71 (14) 2284 (1993)
https://doi.org/10.1103/PhysRevLett.71.2284

Self-consistent ordering energies and segregation profiles at binary-alloy surfaces

H. Dreyssé, L. T. Wille and D. de Fontaine
Physical Review B 47 (1) 62 (1993)
https://doi.org/10.1103/PhysRevB.47.62

Computer Aided Innovation of New Materials II

P.E.A. Turchi and M. Sluiter
Computer Aided Innovation of New Materials II 1449 (1993)
https://doi.org/10.1016/B978-0-444-89778-7.50130-4

Electronic origins of the magnetic phase transitions in zinc-blende Mn chalcogenides

Su-Huai Wei and Alex Zunger
Physical Review B 48 (9) 6111 (1993)
https://doi.org/10.1103/PhysRevB.48.6111

Ab initiodetermination of structural stability in fcc-based transition-metal alloys

C. Wolverton, G. Ceder, D. de Fontaine and H. Dreyssé
Physical Review B 48 (2) 726 (1993)
https://doi.org/10.1103/PhysRevB.48.726

hcp Ising model in the cluster-variation approximation

R. McCormack, M. Asta, D. de Fontaine, G. Garbulsky and G. Ceder
Physical Review B 48 (10) 6767 (1993)
https://doi.org/10.1103/PhysRevB.48.6767

Impurity-impurity interactions in Cu, Ni, Ag, and Pd

T. Hoshino, W. Schweika, R. Zeller and P. H. Dederichs
Physical Review B 47 (9) 5106 (1993)
https://doi.org/10.1103/PhysRevB.47.5106

Ordering in fcc lattices by the Cluster Variation Method and Path Probability Method

T. Mohri, Y. Sugawara, K. Watanabe and J. M. Sanchez
Materials Transactions, JIM 33 (6) 558 (1992)
https://doi.org/10.2320/matertrans1989.33.558

Short-range order and pair potentials in Au-Ag

B. Schönfeld, J. Traube, and G. Kostorz
Physical Review B 45 (2) 613 (1992)
https://doi.org/10.1103/PhysRevB.45.613

Experimental observation of hydrogen ordering inTbD2+x

G. André, O. Blaschko, W. Schwarz, J. N. Daou and P. Vajda
Physical Review B 46 (13) 8644 (1992)
https://doi.org/10.1103/PhysRevB.46.8644

Surface segregation and bulk order-disorder transition in fcc alloys with a (100) surface

Y. Teraoka and T. Seto
Surface Science 261 (1-3) 275 (1992)
https://doi.org/10.1016/0039-6028(92)90239-3

An AB Initio Calculation of the Pd-V FCC Superstructure Phase Diagram with Fourth Nearest Neighbor Cluster Interactions

Patrick D. Tepesch, G. Ceder, C. Wolverton and D. De Fontaine
MRS Proceedings 291 (1992)
https://doi.org/10.1557/PROC-291-129

Ground State Analysis on the Fcc Lattice With Four Pair Interactions

Gerardo D. Garbulsky, Patrick D. Tepesch and Gerbrand Ceder
MRS Proceedings 291 (1992)
https://doi.org/10.1557/PROC-291-259

Effect of Pressure on Order and Stability in Alloys: The Case of Al-Ge

P. E. A. Turchi, M. Sluiter and G. M. Stocks
MRS Proceedings 291 (1992)
https://doi.org/10.1557/PROC-291-153

First-principles phase-stability study of fcc alloys in the Ti-Al system

Mark Asta, Didier de Fontaine, Mark van Schilfgaarde, Marcel Sluiter and Michael Methfessel
Physical Review B 46 (9) 5055 (1992)
https://doi.org/10.1103/PhysRevB.46.5055

First principles prediction of alloy phase stability

P. E. A. Turchi, M. Sluiter and G. M. Stocks
Journal of Phase Equilibria 13 (4) 391 (1992)
https://doi.org/10.1007/BF02674985

Anomalous-x-ray-scattering study of local order in bcc Feg_0.53Crdansubd0.47

L. Reinhard, J. L. Robertson, and S. C. Moss
Physical Review B 45 (6) 2662 (1992)
https://doi.org/10.1103/PhysRevB.45.2662

Efficient cluster expansion for substitutional systems

David B. Laks, L. G. Ferreira, Sverre Froyen and Alex Zunger
Physical Review B 46 (19) 12587 (1992)
https://doi.org/10.1103/PhysRevB.46.12587

A first-principles study of phase stability in NiAl and NiTi alloys

M Sluiter, P.E.A Turchi, F.J Pinski and G.M Stocks
Materials Science and Engineering: A 152 (1-2) 1 (1992)
https://doi.org/10.1016/0921-5093(92)90038-3

Time-resolved x-ray-scattering study of ordering kinetics in bulk single-crystal Cu_{3}Au

Robert F. Shannon, Stephen E. Nagler, and Curt R. Harkless
Physical Review B 46 (1) 40 (1992)
https://doi.org/10.1103/PhysRevB.46.40

Theoretical study of phase stability in Ni-Al and Ni-Ti alloys

M. Sluiter, P. E. A. Turchi, F. J. Pinski and G. M. Stocks
Journal of Phase Equilibria 13 (6) 605 (1992)
https://doi.org/10.1007/BF02667208

Ab initioground-state study with fourth-nearest-neighbor cluster interactions for fcc Pd-V alloys

C. Wolverton, G. Ceder, D. de Fontaine and H. Dreysse´
Physical Review B 45 (22) 13105 (1992)
https://doi.org/10.1103/PhysRevB.45.13105

High Temperature Aluminides and Intermetallics

M. Sluiter, P.E.A. Turchi, F.J. Pinski and G.M. Stocks
High Temperature Aluminides and Intermetallics 1 (1992)
https://doi.org/10.1016/B978-1-85166-822-9.50005-4

Structural phase transition in (GaAs)_{1-x}Ge_{2x} and (GaP)_{1-x}Si_{2x} alloys: Test of the bulk thermodynamic description

Roberto Osório, Sverre Froyen, and Alex Zunger
Physical Review B 43 (17) 14055 (1991)
https://doi.org/10.1103/PhysRevB.43.14055

Long-range order in binary late-transition-metal alloys

Z. W. Lu, S.-H. Wei and Alex Zunger
Physical Review Letters 66 (13) 1753 (1991)
https://doi.org/10.1103/PhysRevLett.66.1753

Predicting structural energies of atomic lattices

R. Magri, J. E. Bernard and Alex Zunger
Physical Review B 43 (2) 1593 (1991)
https://doi.org/10.1103/PhysRevB.43.1593

Article cité par

Article cité :

CONDITIONS FOR THE EXISTENCE OF ORDERED STRUCTURE IN BINARY ALLOY SYSTEMS

Citations de cet article :

Short-range order in binary and multiple principal element alloys: A review

Density functional thermodynamic description of spin, phonon and displacement degrees of freedom in antiferromagnetic-to-paramagnetic phase transition in YNiO3

Formation of the ABC6-type ordered structure in fcc alloys

Cluster Variation Method Analysis of Correlations and Entropy in BCC Solid Solutions

Analysis of Au–Pd driving forces via the effective site energy model: LRO, antisites and enthalpy of permutation

Order-disorder or phase-separation transition: Analysis of the Au-Pd system by the effective site energy model

Revealing the stability, elastic properties and electronic structures of Pd-V intermetallics via first principle calculations

The Third Law of Thermodynamics: Phase equilibria and phase diagrams at low temperatures

Phase stability, ordering tendencies, and magnetism in single-phase fcc Au-Fe nanoalloys

First-principles Calculation for Spinodal Ordering

Efficient determination of alloy ground-state structures

Atomic ordering in Au-(42 to 50) at.%Pd: A diffuse scattering and first-principles investigation

Re-Examination of A1 → L10 Ordering: Generalized Bragg-Williams Model with Elastic Relaxation

Fe–Ni many-body potential for metallurgical applications

Fitting interatomic potentials consistent with thermodynamics: Fe, Cu, Ni and their alloys

Identifying the minimum-energy atomic configuration on a lattice: Lamarckian twist on Darwinian evolution

Alloy Physics

Global space-group optimization problem: Finding the stablest crystal structure without constraints

Modeling breakup and relaxation of Newtonian droplets using the advected phase-field approach

Grain-Boundary Grooving and Agglomeration of Alloy Thin Films with a Slow-Diffusing Species

Finding the atomic configuration with a required physical property in multi-atom structures

Some observed bcc, fcc, and hcp superstructures

Stability and ordering properties of fcc alloys based on Rh, Ir, Pd, and Pt

Ab initiocalculation of the phase stability in Au-Pd and Ag-Pt alloys

Prediction of unusual stable ordered structures of Au-Pd alloys via a first-principles cluster expansion

Near-surface microstructure of Pt-Rh(110) and (111) surfaces

Thermodynamic assessment of the Cu−Pt system

First-principle Thoery of Phase Stability, Phase Equilibria and Phase Transition of Ordered Compounds

Structural complexity in binary bcc ground states: The case of bcc Mo-Ta

Phase stability and magnetism in NiPt and NiPd alloys

High-strength age hardening copper–titanium alloys: redivivus

Structure and electronic properties of the orthorhombic MoRuP superconductor prepared at high pressure

Study of phase stability in NiPt systems

Adaptive Crystal Structures: CuAu and NiPt

Formation and stability of transitional long-period superstructures in Al-rich Ti-Al single crystals

First-Principles Predictions of Yet-Unobserved Ordered Structures in the Ag-Pd Phase Diagram

The phase diagram and electronic structure of Pd-V alloys:ab initiodensity functional calculations

A Study of Short-Range Order in an F.C.C.-Based Stoichiometric A0.5B0.5 Solid Solution

Magnetic destabilization ofNi7Al

Monte Carlo Study of Ordering Processes in fcc-Based Ni–Mo Alloys

Kinetics of ordering and spinodal decomposition in the pair approximation

Electronic quasichemical formalism: Application to arsenic deactivation in silicon

Cation and vacancy ordering inLixCoO2

Structure families of superconducting oxides and interstitial alloys

Effect of the vacancy interaction on antiphase domain growth in a two-dimensional binary alloy

Properties of Complex Inorganic Solids

Properties of Complex Inorganic Solids

Diffuse x-ray scattering of Ag–13.4 at. % Al

Order and disorder in the highly defective oxides TiOx, VOx and NbOx

Theoretical study of ordering in Fe-Al alloys based on a density-functional generalized-perturbation method

Kinetic features of phase separation under alloy ordering

First-principles calculation of the pressure dependence of phase equilibria in the Al-Li system

Monte Carlo study of the domain growth in nonstoichiometric two-dimensional binary alloys

Stability of Materials

Phase Stability under High-Pressure in two Precipitation Strengthened Alloys

Total-energy study of hydrogen ordering inPdHx(0⩽x⩽1)

Local atomic order and individual pair displacements of Fe_{46.5}Ni_{53.5} and Fe_{22.5}Ni_{77.5} from diffuse x-ray scattering studies

Linear-programming method for obtaining effective cluster interactions in alloys from total-energy calculations: Application to the fcc Pd-V system

Augmented-space recursive technique for the analysis of alloy phase stability in random binary alloys

Effects of site correlations on the local structure of strain-relaxed semiconductor alloys

Short- and long-range order of the binary Madelung lattice

Site preference of ternary additions inNi3Al

Disorder and electronic properties of substituted perylene radical-cation salts

A first principles technique for the analysis of alloy phase stability in random binary alloys

First-principles study of hydrogen ordering in β-YH_{2+x}

Ordering inBxC1−xcompounds with the graphite structure

Unequal wave vectors in short- versus long-range ordering in intermetallic compounds

First-principles simulated-annealing study of phase transitions and short-range order in transition-metal and semiconductor alloys

Introducing distant interactions in the cluster variation method

Comparison of two cluster-expansion methods for the energetics of Pd-V alloys

Lattice-gas-model approach to understanding the structures of lithium transition-metal oxides LiMO2

Solid State Physics

Augmented-space recursive method for the study of short-ranged ordering effects in binary alloys

First-principles study of effective cluster interactions and enthalpies of formation of substoichiometricVC1−x

Crossover from metastable to unstable facet growth on Si(111)

Self-consistent ordering energies and segregation profiles at binary-alloy surfaces

Re-Examination of A1 → L1₀ Ordering: Generalized Bragg-Williams Model with Elastic Relaxation

Anomalous-x-ray-scattering study of local order in bcc Feg_0.53Crdansubd0.47