DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Thermodynamic modeling of Fe-Nb and Fe-Nb-Ni systems supported by first-principles calculations and diffusion-multiple measurements

Journal Article · · Acta Materialia

Not Available

Sponsoring Organization:
USDOE
Grant/Contract Number:
AC02-05CH11231
OSTI ID:
2369777
Journal Information:
Acta Materialia, Journal Name: Acta Materialia Journal Issue: C Vol. 268; ISSN 1359-6454
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English

References (78)

A new thermodynamically stable Nb2Ni intermetallic compound phase revealed by peritectoid transition within binary Nb-Ni alloy system journal February 2022
Experimental determination and thermodynamic evaluation of low-temperature phase equilibria in the Fe–Ni binary system journal December 2019
Thermodynamic assessment of the Fe-Nb system journal June 2000
The equilibrium diagram of the system niobium-nickel journal December 1966
Theory of cross phenomena and their coefficients beyond Onsager theorem journal April 2022
First-Principles Calculations and CALPHAD Modeling of Thermodynamics journal September 2009
On the Existence of the Fe2Nb3 Phase in the Fe-Nb System / Zur Existenz der Phase Fe2Nb3 im System Fe-Nb journal August 1991
ESPEI for efficient thermodynamic database development, modification, and uncertainty quantification: application to Cu–Mg journal June 2019
Response a l'article de Kirman “structure et durcissement d'un alliage austenitique Fe-30% Ni-5% Nb” journal December 1968
Phase Equilibria and Lattice Parameters of Fe2Nb Laves Phase in Fe-Ni-Nb Ternary System at Elevated Temperatures journal January 2004
The compound energy formalism journal May 2001
Mixing enthalpy and heat content measurements of liquid binary iron-niobium alloys journal May 1995
The thermodynamic properties of Laves phases in mixtures of Ta+Co. Solid-electrolyte galvanic cell studies journal September 1972
Ensemble samplers with affine invariance journal January 2010
A description of the effect of short range ordering in the compound energy formalism journal December 2003
Thermodynamic Assessment of the Fe-Al-Nb System with Updated Fe-Nb Description journal June 2017
Heat capacity measurements of the Fe2Nb and Fe7Nb6 intermetallic compounds journal October 2021
The Fe−Nb (Iron-Niobium) system journal June 1986
pycalphad: CALPHAD-based Computational Thermodynamics in Python journal January 2017
emcee : The MCMC Hammer
  • Foreman-Mackey, Daniel; Hogg, David W.; Lang, Dustin
  • Publications of the Astronomical Society of the Pacific, Vol. 125, Issue 925 https://doi.org/10.1086/670067
journal March 2013
Aging behavior of Fe-30 Ni alloys containing niobium journal May 1971
Phase Equilibria in the Fe-Nb System journal January 2011
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation journal July 2013
Projector augmented-wave method journal December 1994
A diffusion-multiple approach for mapping phase diagrams, hardness, and elastic modulus journal July 2002
Determination of the Nb–Cr–Si phase diagram using diffusion multiples journal December 2003
The standard enthalpies of formation of some intermetallic compounds of transition metals by high temperature direct synthesis calorimetry journal May 2006
Zentropy Theory for Positive and Negative Thermal Expansion journal February 2022
Thermo-Calc & DICTRA, computational tools for materials science journal June 2002
Insights on phase formation from thermodynamic calculations and machine learning of 2436 experimentally measured high entropy alloys journal September 2022
Application of dual-anneal diffusion multiples to the effective study of phase diagrams and phase transformations in the Fe–Cr–Ni system journal April 2015
Study on the effect of ageing on laves phase evolution and their effect on mechanical properties of P92 steel journal February 2018
A revision of the Fe-Ni phase diagram at low temperatures (<400 °C) journal December 1996
Refinement of the thermodynamic modeling of the Nb–Ni system journal September 2006
Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD) journal September 2013
Critical evaluation of the Fe–Ni, Fe–Ti and Fe–Ni–Ti alloy systems journal October 2006
Extensible Structure-Informed Prediction of Formation Energy with improved accuracy and usability employing neural networks journal June 2022
Atomistic Line Graph Neural Network for improved materials property predictions journal November 2021
A reassessment of the calculated Ni-Nb phase diagram journal April 1996
First-principles thermodynamics from phonon and Debye model: Application to Ni and Ni3Al journal February 2010
The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies journal December 2015
Algebraic Representation of Thermodynamic Properties and the Classification of Solutions journal February 1948
The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design journal November 2020
Thermodynamics of formation of Y-Fe alloys journal October 1984
A Thermodynamic Evaluation of the Fe-Nb-C System / Eine Thermodynamische Auswertung des Systems Fe-Nb-C journal June 1990
Thermodynamic reassessment of Fe–Nb–V system journal March 2023
Structural study of niobium-iron alloys journal April 1967
Ab initio calculations and thermodynamic modeling for the Fe–Mn–Nb system journal September 2012
The charge-density study of the Laves phases, MgZn2 and MgCu2 journal January 1984
Complex alloy structures regarded as sphere packings. I. Definitions and basic principles journal March 1958
Phase Equilibria among γ-Fe/Fe2Nb(TCP)/Ni3Nb(GCP) Phases in Fe-Ni-Nb Ternary System at Elevated Temperatures journal January 2011
A thermodynamic calculation of the Ni-Nb phase diagram journal February 1992
SGTE data for pure elements journal October 1991
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Assessment of the niobium–nickel system journal September 2004
High-Throughput and Systematic Study of Phase Transformations and Metastability Using Dual-Anneal Diffusion Multiples journal July 2020
Experimental determination of the thermodynamic properties of the Laves phases in the Cr–Fe–Nb system journal January 2016
Thermodynamics and its prediction and CALPHAD modeling: Review, state of the art, and perspectives journal September 2023
The Iron-Niobium Phase Diagram journal March 1993
Elemental site occupancy in the L12 A3B ordered intermetallic phase in Co-based superalloys and its influence on the microstructure journal January 2019
Short-Range Order and the Nucleation of Long-Range Order in Ni-Rich Nickel-Niobium Alloys journal January 1971
Plasticity and fracture behavior of Inconel 625 manufactured by laser powder bed fusion: Comparison between as-built and stress relieved conditions journal March 2021
Reply to the paper: “When is a compound energy not a compound energy? A critique of the 2-sublattice order/disorder model” journal December 1997
Thermodynamic properties of Al, Ni, NiAl, and Ni3Al from first-principles calculations journal May 2004
Comments on “structure et durcissement d'un alliage austenitique Fe-30% Ni-5% Nb” journal December 1968
Generalized Gradient Approximation Made Simple journal October 1996
Thermodynamic assessment of the Fe-Nb-Ti-C-N system journal October 2001
The structure and paramagnetism of Ni 3 Nb journal March 1992
High entropy alloys: A focused review of mechanical properties and deformation mechanisms journal April 2020
A Calorimetric Study of Heats of Mixing of Liquid Iron Alloys journal January 1982
Thermodynamic description of the Fe–Mn–Nb–C system journal December 2012
Precipitation in an Fe-40%Ni-6%Nb alloy journal April 1969
Coupled phase diagrams and thermochemical data for transition metal binary systems — II journal January 1978
Precipitation characteristics of μ-phase in wrought nickel-base alloys and its effect on their properties journal August 1996
Combinatorial approaches as effective tools in the study of phase diagrams and composition–structure–property relationships journal July 2006
Determination of thermodynamic stability of the Fe2Ta intermetallic phase by non-stationary e.m.f. measurements on solid galvanic chains journal December 1970
Structure et durcissement d'un alliage austenitique Fe - 30 % Ni - 5 % Nb journal August 1968
Key Experiments and Thermodynamic Description of the Co-Nb-Ni System journal September 2020