Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys

Stefano Curtarolo, Dane Morgan, Gerbrand Ceder

Calphad 29 (3) 163-211 (2005) · Elsevier BV

DOI: 10.1016/j.calphad.2005.01.002

Reference as printed in ORCHID's sources: Stefano Curtarolo A, Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys, Calphad (2005).

Data: JSON record · id doi:10.1016/j.calphad.2005.01.002 · metadata: crossref

Roles in ORCHID

• cited as the original source of values

Systems

Mo–Pt

Evidence in ORCHID

1 values in 1 other papers cite this work as their source.

Phase-registry phases citing it: phase:mo-pt:mopt2

Availability

Read by ORCHID: no (full_text_screened_for_origin). Open-access licence (Crossref license field): none deposited. Crossref is-referenced-by count: 328 (retrieved 2026-10-23).

Relations

Cited by (Crossref reference lists) (26)

• Experimental Study of Au-Pt-Sn Phase Equilibria and Thermodynamic Assessment of the Au-Pt and Au-Pt-Sn Systems (2007) [crossref_reference_list]
• First-Principles Calculations and CALPHAD Modeling of Thermodynamics (2009) [crossref_reference_list]
• Prediction of A2 to B2 Phase Transition in the High-Entropy Alloy Mo-Nb-Ta-W (2013) [crossref_reference_list]
• Ab initio lattice stabilities of some elemental complex structures (2006) [crossref_reference_list]
• Critical evaluation and thermodynamic optimization of the Al–Ce, Al–Y, Al–Sc and Mg–Sc binary systems (2008) [crossref_reference_list]
• Thermodynamic analysis of phase equilibria in the Cr–Mo–B ternary system (2010) [crossref_reference_list]
• Thermodynamic modeling of the Pd–S system supported by first-principles calculations (2010) [crossref_reference_list]
• A thermodynamic modeling of the Pd–Ti system (2011) [crossref_reference_list]
• First-principles calculations of binary Al compounds: Enthalpies of formation and elastic properties (2011) [crossref_reference_list]
• Phase stability and thermodynamic modeling of the Re–Ti system supplemented by first-principles calculations (2012) [crossref_reference_list]
• Thermodynamic modeling and first-principles calculations of the Mo–O system (2014) [crossref_reference_list]
• Enthalpies of formation of TM–X compounds (X=Al, Ga, Si, Ge, Sn). Comparison of ab-initio values and experimental data (2016) [crossref_reference_list]
• Thermodynamic modeling of the Mo–Pt system based on the NACEF approach (2024) [crossref_reference_list]
• AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations (2012) [crossref_reference_list]
• AFLOW: An automatic framework for high-throughput materials discovery (2012) [crossref_reference_list]
• A RESTful API for exchanging materials data in the AFLOWLIB.org consortium (2014) [crossref_reference_list]
• Predicting the formation enthalpies of binary intermetallic compounds (2007) [crossref_reference_list]
• Enthalpies of formation of magnesium compounds from first-principles calculations (2009) [crossref_reference_list]
• Thermodynamics of the metallic fission products: An assessment of the Mo-Pd-Rh-Ru-Tc system (2025) [crossref_reference_list]
• First-principles study of phase equilibria in Cu–Pt–Rh disordered alloys (2009) [crossref_reference_list]
• First-principles prediction of phase-segregating alloy phase diagrams and a rapid design estimate of their transition temperatures (2007) [crossref_reference_list]
• Thermodynamic Analysis of Phase Equilibria in the Fe–Nb–P Ternary System (2009) [crossref_reference_list]
• Thermodynamics and Its Applications through First-Principles Calculations and CALPHAD Modeling (2007) [crossref_reference_list]
• Contribution to the thermodynamics of key zirconium-based binary systems for severe nuclear accident assessment (2026) [crossref_reference_list]
• Mo-Ti-Zr Ternary Phase Diagram Evaluation (2013) [crossref_reference_list]
• Mo-Ti-Zr Ternary Phase Diagram Evaluation (2023) [crossref_reference_list]

References (Crossref, publisher-deposited) (31)

• Metallographische Mitteilungen aus dem Institut für anorganische Chemie der Universität Göttingen über einige Platinlegierungen (1907) [crossref_reference_list]
• Einige Strukturdaten metallischer Phasen (7) (1962) [crossref_reference_list]
• Einige strukturelle Ergebnisse an metallischen Phasen (1956) [crossref_reference_list]
• Constitution diagram of the system titanium-silver (1969) [crossref_reference_list]
• Über die Systeme: Platin-Zink und Platin-Kadmium (1952) [crossref_reference_list]
• Factors influencing the formation of silver-rich solid solutions in rare-earth-silver alloy systems (1970) [crossref_reference_list]
• The titanium-rich end of the Ti-Cd phase diagram (1972) [crossref_reference_list]
• An investigation of high-temperature thermodynamic properties in the Pt-Ti system (1976) [crossref_reference_list]
• The Au−Mo (Gold-Molybdenum) system (1986) [crossref_reference_list]
• The Ag−Co (Silver-Cobalt) system (1986) [crossref_reference_list]
• The Ag-Pb (Silver-Lead) system (1987) [crossref_reference_list]
• The Au−Pt (Gold-Platinum) system (1985) [crossref_reference_list]
• The thermodynamics and kinetics of the β → αm transformation in three Ti-X systems (1978) [crossref_reference_list]
• Constitution and thermodynamics of the Mo-Ru, Mo-Pd, Ru-Pd and Mo-Ru-Pd systems (1989) [crossref_reference_list]
• Some new superconducting compounds (1961) [crossref_reference_list]
• The system zinc-technetium-99 (1964) [crossref_reference_list]
• Crystal chemistry of Au-rich binary alloy phases with the heavy rare earths (1968) [crossref_reference_list]
• The reaction of selected lanthanide carbides with platinum and iridium (1971) [crossref_reference_list]
• Die Legierungen des Palladiums mit Yttrium, Samarium, Gadolinium, Dysprosium, Holmium und Erbium (1973) [crossref_reference_list]
• Die legierungen des rutheniums mit gadolinium und dysprosium und ihre magnetischen eigenschaften (1976) [crossref_reference_list]
• On the heat of formation of solid alloys. II (1976) [crossref_reference_list]
• Remarques sur le diagramme de phases Ti-Zr: Étude microcalorimétrique de la transition α ⇄ β (1982) [crossref_reference_list]
• The constitution of the MoRu system (1988) [crossref_reference_list]
• Order-disorder transitions of the Pd7Dy(Y) phase in Pd-Dy(Y) alloys (1989) [crossref_reference_list]
• Ab initio lattice stability in comparison with CALPHAD lattice stability (2004) [crossref_reference_list]
• Special points for Brillouin-zone integrations (1976) [crossref_reference_list]
• First-principles statistical mechanics of structural stability of intermetallic compounds (1991) [crossref_reference_list]
• From ultrasoft pseudopotentials to the projector augmented-wave method (1999) [crossref_reference_list]
• X-ray study of the alkali metals at low temperatures (1956) [crossref_reference_list]
• Laves phase compounds of rare earths and hafnium with noble metals (1959) [crossref_reference_list]
• The Ruthenium-Palladium System (1960) [crossref_reference_list]

Cited for values by (1)

• Thermodynamic modeling of the Mo–Pt system based on the NACEF approach (2024) — 1 values [orchid_extraction]

Used in (assessments / papers that took values from it) (1)

• Thermodynamic modeling of the Mo–Pt system based on the NACEF approach (2024) — 1 values [orchid_extraction]