Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

Ocean of Data: Integrating First-Principles Calculations and CALPHAD Modeling with Machine Learning

Journal Article · · Journal of Phase Equilibria and Diffusion
 [1]
  1. Pennsylvania State Univ., University Park, PA (United States). Dept. of Materials Science and Engineering
+ Show Author Affiliations

Thermodynamics is a science concerning the state of a system, whether it is stable, metastable or unstable, when interacting with the surroundings. Computational thermodynamics enables quantitative calculations of thermodynamic properties as a function of both external conditions and internal configurations, in terms of first and second derivatives of energy with respect to either potentials or molar quantities. Thermodynamic modeling based on the CALPHAD method enables the thermodynamics beyond stable states and is the foundation of Materials Genome and materials design. In last several decades, first-principles calculations based on density functional theory have provided invaluable thermochemical data to improve the robustness of CALPHAD modeling. Today with ever increasing computing power and large amount of data repositories online, it calls for a new paradigm for CALPHAD modeling approach incorporating machine learning to create a sustainable ecosystem for the ocean of data and for emergent behaviors.

Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
AC02-05CH11231
OSTI ID:
1543497
Journal Information:
Journal of Phase Equilibria and Diffusion, Vol. 39, Issue 5; ISSN 1547-7037
Publisher:
ASM International
Country of Publication:
United States
Language:
English

References (82)

Computational Thermodynamics of Materials January 2016
Computational Thermodynamics January 2007
Computational Design of Hierarchically Structured Materials August 1997
Computational Thermodynamics and materials design June 2001
Materials genomics: From CALPHAD to flight January 2014
CALPHAD, first and second generation – Birth of the materials genome January 2014
Single scattering particles based analytical techniques March 2013
Perspective on Materials Genome® January 2014
Computational thermochemistry: from its early Calphad days to a cost-effective role in materials development and processing June 2001
A brief history of CALPHAD March 2008
Crystal structure from one-electron theory February 1985
AB-Initio pseudopotential calculations of the structure and stability of binary alloys and intermetallic compounds January 1977
Ab initio molecular dynamics for open-shell transition metals November 1993
Ab-initio simulations of materials using VASP: Density-functional theory and beyond October 2008
First-Principles Calculations and CALPHAD Modeling of Thermodynamics September 2009
Maximizing the number of coexisting phases near invariant critical points for giant electrocaloric and electromechanical responses in ferroelectrics August 2012
Thermotransport in binary system: case study on Ni 50 Al 50 melt October 2014
Molecular Dynamics Prediction of the Influence of Composition on Thermotransport in Ni-Al Melts September 2017
Thermal Expansion Anomaly Regulated by Entropy November 2014
Fundamentals of Thermal Expansion and Thermal Contraction April 2017
A solid-solution model for inhomogeneous systems June 1961
On spinodal decomposition September 1961
Phase equilibria, thermodynamics and microstructure simulation of metastable spinodal decomposition in c–Ti1−xAlxN coatings March 2017
Density functional theory is straying from the path toward the exact functional January 2017
Ab initio lattice stability in comparison with CALPHAD lattice stability March 2004
First-principles study of binary bcc alloys using special quasirandom structures June 2004
Efficient stochastic generation of special quasirandom structures September 2013
First-principles study of binary special quasirandom structures for the Al–Cu, Al–Si, Cu–Si, and Mg–Si systems December 2009
Thermodynamic properties of Al, Ni, NiAl, and Ni3Al from first-principles calculations May 2004
First-principles calculations of lattice dynamics and thermal properties of polar solids May 2016
First-principles thermodynamics from phonon and Debye model: Application to Ni and Ni3Al February 2010
Effects of alloying elements on thermal expansions of γ-Ni and γ′-Ni3Al by first-principles calculations February 2012
Diffusion coefficients of alloying elements in dilute Mg alloys: A comprehensive first-principles study January 2016
First-principles calculations of twin-boundary and stacking-fault energies in magnesium May 2010
Magnetic perturbation and associated energies of the antiphase boundaries in ordered Ni3Al November 2010
Lattice distortion induced anomalous ferromagnetism and electronic structure in FCC Fe and Fe-TM (TM = Cr, Ni, Ta and Zr) alloys July 2015
First-principles elastic constants of α- and θ-Al2O3 March 2007
Solute-induced solid-solution softening and hardening in bcc tungsten December 2017
A comprehensive first-principles study of solute elements in dilute Ni alloys: Diffusion coefficients and their implications to tailor creep rate September 2018
Mixed-space approach for calculation of vibration-induced dipole-dipole interactions June 2012
Bonding charge density from atomic perturbations March 2015
First-Principles Calculations of Free Energies of Unstable Phases: The Case of fcc W February 2009
Genome-wide association study identifies multiple susceptibility loci for glioma October 2015
Invited paper: Reconciling SGTE and ab initio enthalpies of the elements March 2018
The compound energy formalism May 2001
Unified Approach for Molecular Dynamics and Density-Functional Theory November 1985
Icosahedral ordering in Zr41Ti14Cu12.5Ni10Be22.5 bulk metallic glass May 2008
Atomic structure of Zr41.2Ti13.8Cu12.5Ni10Be22.5 bulk metallic glass alloy January 2009
Atomic and electronic basis for the serrations of refractory high-entropy alloys June 2017
First-principles lattice dynamics, thermodynamics, and elasticity of Cr2O3 September 2012
Amorphous LiLaTiO 3 as Solid Electrolyte Material January 2014
Structure and energetics of Ni from ab initio molecular dynamics calculations June 2014
Accurate determination of thermodynamic properties for liquid alloys based on ab initio molecular dynamics simulation December 2013
Melting temperature of tungsten from two ab initio approaches September 2011
Simulations provide a rare look at real melting November 2014
A user guide for SLUSCHI: Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces March 2016
Nature of ferroelectric-paraelectric phase transition and origin of negative thermal expansion in PbTi O 3 January 2015
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation July 2013
Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD) September 2013
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis February 2013
The inorganic crystal structure data base May 1983
New developments in evolutionary structure prediction algorithm USPEX April 2013
USPEX—Evolutionary crystal structure prediction December 2006
The Thermodynamic Database Database June 2018
OpenCalphad - a free thermodynamic software January 2015
The development of phase-based property data using the CALPHAD method and infrastructure needs April 2014
File and data repositories for Next Generation CALPHAD January 2014
Computational modeling of effects of alloying elements on elastic coefficients October 2010
Thermo-Calc & DICTRA, computational tools for materials science June 2002
pycalphad: CALPHAD-based Computational Thermodynamics in Python January 2017
High-Throughput Thermodynamic Modeling and Uncertainty Quantification for ICME March 2017
Information Theory and an Extension of the Maximum Likelihood Principle January 1998
Monte Carlo sampling methods using Markov chains and their applications April 1970
Ensemble samplers with affine invariance January 2010
emcee : The MCMC Hammer March 2013
Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys September 2005
Cybermaterials: materials by design and accelerated insertion of materials February 2016
Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows November 2017
Combinatorial approaches as effective tools in the study of phase diagrams and composition–structure–property relationships July 2006
Nature of the ferroelectric phase transition in PbTiO 3 November 1994
On the Phase Transition in Lead Titanate July 1951
Corrigendum to “Origin of negative thermal expansion phenomenon in solids” [Scripta Materialia 65 (2011) 664–667] January 2012

Similar Records

Related Subjects

Chemistry
Materials Science
Metallurgy & Metallurgical Engineering