First-principles calculation of structural energetics of Al–TM (TM=Ti, Zr, Hf) intermetallics

G. Ghosh, M. Asta

Acta Materialia 53 (11) 3225-3252 (2005) · Elsevier BV

DOI: 10.1016/j.actamat.2005.03.028

Data: JSON record · id doi:10.1016/j.actamat.2005.03.028 · metadata: crossref

Roles in ORCHID

• cited as the original source of values

Systems

Al–Ti, Al–Zr

Evidence in ORCHID

36 values in 4 other papers cite this work as their source.

Phase-registry phases citing it: phase:al-zr:al3zr2, phase:al-zr:al3zr4, phase:al-zr:alzr2-b82, phase:al-zr:alzr3-l12

Availability

Read by ORCHID: no (full_text_screened_for_origin). Open-access licence (Crossref license field): none deposited. Crossref is-referenced-by count: 234 (retrieved 2026-10-23).

Relations

Cited by (Crossref reference lists) (24)

• Thermodynamic reassessment of the Al–Zr binary system (2017) [crossref_reference_list]
• Glass Formation, Phase Equilibria, and Thermodynamic Assessment of the Al-Ce-Co System Assisted by First-Principles Energy Calculations (2007) [crossref_reference_list]
• Experimental Investigation and Thermodynamic Optimization of the Al–Hf–Ta System (2025) [crossref_reference_list]
• An Updated Thermodynamic Modeling of the Al-Zr System (2015) [crossref_reference_list]
• Thermodynamic Modeling of the Al-Li-Zr Ternary System (2020) [crossref_reference_list]
• Thermodynamic Assessments of Ti-Al, Ti-Fe, and Ti-Al-Fe Systems with Four-Sublattice Description of Ordered Body-Centered Cubic Phase and Density Functional Theory Data (2024) [crossref_reference_list]
• First-principles calculations of structural energetics of Cu–TM (TM=Ti, Zr, Hf) intermetallics (2007) [crossref_reference_list]
• Ab initio lattice stabilities of some elemental complex structures (2006) [crossref_reference_list]
• Thermodynamic modeling of the Pd–S system supported by first-principles calculations (2010) [crossref_reference_list]
• Structural stability of intermetallic phases in the Ga–Ti system (2011) [crossref_reference_list]
• First-principles calculations of binary Al compounds: Enthalpies of formation and elastic properties (2011) [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 assessment of the Ti–Al–Zr system and atomic mobility of its bcc phase (2020) [crossref_reference_list]
• First-principles studies of typical long-period superstructures Al5Ti3, h-Al2Ti and r-Al2Ti in Al-rich TiAl alloys (2011) [crossref_reference_list]
• Ab initio comparative study of the Cu–In and Cu–Sn intermetallic phases in Cu–In–Sn alloys (2012) [crossref_reference_list]
• Stability, elastic properties and electronic structures of the stable Zr–Al intermetallic compounds: A first-principles investigation (2014) [crossref_reference_list]
• Bonding characteristics and site occupancies of alloying elements in Zr3Al2 compound from first principles (2015) [crossref_reference_list]
• Experimental investigation and thermodynamic optimization of the Al–Hf–Zr system (2026) [crossref_reference_list]
• Thermodynamic assessment of the phase equilibria and prediction of glass-forming ability of the Al–Cu–Zr system (2017) [crossref_reference_list]
• A new approach to establish both stable and metastable phase equilibria for fcc ordered/disordered phase transition: application to the Al–Ni and Ni–Si systems (2012) [crossref_reference_list]
• First-principles Calculation Assisted Thermodynamic Modeling of Ti-Co-Cu Ternary System (2010) [crossref_reference_list]
• Thermodynamic integration based on classical atomistic simulations to determine the Gibbs energy of condensed phases: Calculation of the aluminum-zirconium system (2012) [crossref_reference_list]
• The structural stabilities of the intermetallics and the solid-state phase transformations induced by lattice vibration effects in the Al–Zr system by first-principles calculations (2010) [crossref_reference_list]
• Experimental contribution to thermodynamics of the Ag-Cd-In, In-Zr and In2O3-ZrO2 systems (2026) [crossref_reference_list]

References (Crossref, publisher-deposited) (25)

• Solution-calorimetric determination of the standard molar enthalpies of formation of the pseudobinary compounds Zr(Al Fe1 - )2 at the temperature 298.15 K (1994) [crossref_reference_list]
• Einige Strukturdaten metallischer Phasen (7) (1962) [crossref_reference_list]
• Kristallstruktur intermetallischer Verbindungen des Aluminiums mit Titan, Zirkon, Thorium, Niob und Tantal (1938) [crossref_reference_list]
• Thermodynamic Assessment and Calculation of the Ti-Al System (1992) [crossref_reference_list]
• The Al-Zr (aluminum-zirconium) system (1992) [crossref_reference_list]
• Phase equilibria investigations on the aluminum-rich part of the binary system Ti-Al (2001) [crossref_reference_list]
• Thermodynamic Assessment of the Al-Zr Binary System (2001) [crossref_reference_list]
• The heats of formation in the systems titanium-aluminium and titanium-iron (1955) [crossref_reference_list]
• Thermodynamic study of the zirconium-aluminum system (1984) [crossref_reference_list]
• The Thermo-Calc databank system (1985) [crossref_reference_list]
• SGTE data for pure elements (1991) [crossref_reference_list]
• Standard enthalpies of formation of 4d aluminides by direct synthesis calorimetry (1993) [crossref_reference_list]
• Standard enthalpies of formation of 5d aluminides by high-temperature direct synthesis calorimetry (1993) [crossref_reference_list]
• Thermodynamic study of intermetallic phases in the HfAl system (1995) [crossref_reference_list]
• A combined CALPHAD/first-principles remodeling of the thermodynamics of Al–Sr: unsuspected ground state energies by “rounding up the (un)usual suspects” (2004) [crossref_reference_list]
• Ab initio lattice stability in comparison with CALPHAD lattice stability (2004) [crossref_reference_list]
• Thermodynamics of the Cr-Ta-W system by combining the Ab Initio and CALPHAD methods (2001) [crossref_reference_list]
• Phase stability of the Hf-Nb system: From first-principles to CALPHAD (2002) [crossref_reference_list]
• A thermodynamic description of the TiAl system (1997) [crossref_reference_list]
• Phase equilibria in the Ti–Al binary system (2000) [crossref_reference_list]
• Heats of formation of transition-metal aluminides (1960) [crossref_reference_list]
• Single-Crystal Elastic Moduli and the hcp → bcc Transformation in Ti, Zr, and Hf (1964) [crossref_reference_list]
• Special points for Brillouin-zone integrations (1976) [crossref_reference_list]
• Efficient iterative schemes for <i>ab initio</i> total-energy calculations using a plane-wave basis set (1996) [crossref_reference_list]
• Transition-metal aluminide formation: Ti, V, Fe, and Ni aluminides (1998) [crossref_reference_list]

Cited for values by (4)

• Thermodynamic reassessment of the Al–Zr binary system (2017) — 10 values [orchid_extraction]
• An Updated Thermodynamic Modeling of the Al-Zr System (2015) — 10 values [orchid_extraction]
• Thermodynamic Modeling of the Al-Li-Zr Ternary System (2020) — 10 values [orchid_extraction]
• Thermodynamic Assessments of Ti-Al, Ti-Fe, and Ti-Al-Fe Systems with Four-Sublattice Description of Ordered Body-Centered Cubic Phase and Density Functional Theory Data (2024) — 6 values [orchid_extraction]

Used in (assessments / papers that took values from it) (4)

• Thermodynamic reassessment of the Al–Zr binary system (2017) — 10 values [orchid_extraction]
• An Updated Thermodynamic Modeling of the Al-Zr System (2015) — 10 values [orchid_extraction]
• Thermodynamic Modeling of the Al-Li-Zr Ternary System (2020) — 10 values [orchid_extraction]
• Thermodynamic Assessments of Ti-Al, Ti-Fe, and Ti-Al-Fe Systems with Four-Sublattice Description of Ordered Body-Centered Cubic Phase and Density Functional Theory Data (2024) — 6 values [orchid_extraction]