First-principles study of order-disorder transitions in multicomponent solid-solution alloys

Eisenbach, Markus; Pei, Zongrui; Liu, Xianglin

doi:10.1088/1361-648X/ab13d8

Title: First-principles study of order-disorder transitions in multicomponent solid-solution alloys

Abstract

In this paper, we will focus on the recent development of the order-disorder transition in metallic materials. The past decades have witnessed fast development in the first-principles methodologies and their applications to ordering transitions in multi-component alloys, particularly the high-entropy alloys. The driving force for the proceedings comes from (i) the advance of algorithms and increasingly cheaper hardware, and also (ii) the great passion to model alloys with increasing number of components.

Authors:

^[1];

^[1]; Liu, Xianglin ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Publication Date:: Thu Apr 25 00:00:00 EDT 2019

Research Org.:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1509547

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physics. Condensed Matter

Additional Journal Information:: Journal Volume: 31; Journal Issue: 27; Journal ID: ISSN 0953-8984

Publisher:: IOP Publishing

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; alloys; Monte-Carlo; ab initio; ordering transition

Citation Formats


                    Eisenbach, Markus, Pei, Zongrui, and Liu, Xianglin. First-principles study of order-disorder transitions in multicomponent solid-solution alloys.  United States: N. p., 2019. 
Web.  doi:10.1088/1361-648X/ab13d8.

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                    Eisenbach, Markus, Pei, Zongrui, & Liu, Xianglin. First-principles study of order-disorder transitions in multicomponent solid-solution alloys.  United States.  https://doi.org/10.1088/1361-648X/ab13d8

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                    Eisenbach, Markus, Pei, Zongrui, and Liu, Xianglin. Thu .  
"First-principles study of order-disorder transitions in multicomponent solid-solution alloys".  United States.  https://doi.org/10.1088/1361-648X/ab13d8.  https://www.osti.gov/servlets/purl/1509547.

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@article{osti_1509547,

  title        = {First-principles study of order-disorder transitions in multicomponent solid-solution alloys},

  author       = {Eisenbach, Markus and Pei, Zongrui and Liu, Xianglin},

  abstractNote = {In this paper, we will focus on the recent development of the order-disorder transition in metallic materials. The past decades have witnessed fast development in the first-principles methodologies and their applications to ordering transitions in multi-component alloys, particularly the high-entropy alloys. The driving force for the proceedings comes from (i) the advance of algorithms and increasingly cheaper hardware, and also (ii) the great passion to model alloys with increasing number of components.},

  doi          = {10.1088/1361-648X/ab13d8},

  journal      = {Journal of Physics. Condensed Matter},

  number       = 27,

  volume       = 31,

  place        = {United States},

  year         = {Thu Apr 25 00:00:00 EDT 2019},

  month        = {Thu Apr 25 00:00:00 EDT 2019}

}

Copy to clipboard

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Title: First-principles study of order-disorder transitions in multicomponent solid-solution alloys

Abstract

Citation Formats

The mechanical properties of ordered alloys journal, January 1968

The effect of heat treatments and Si contents on B2 ordering reaction in high-silicon steels journal, June 2001

First-principles theory of short-range order in size-mismatched metal alloys: Cu-Au, Cu-Ag, and Ni-Au journal, February 1998

Entropically Favored Ordering: The Metallurgy of Al 2 Cu Revisited journal, June 2001

Long-ranged interactions in bcc NbMoTaW high-entropy alloys journal, July 2016

Interplay between Lattice Distortions, Vibrations and Phase Stability in NbMoTaW High Entropy Alloys journal, August 2016

X‐Ray Measurement of Order in Single Crystals of Cu 3 Au journal, January 1950

An Approximate Theory of Order in Alloys journal, March 1950

Configurational thermodynamics of alloys from first principles: effective cluster interactions journal, March 2008

Ordering in substitutional and interstitial solid solutions journal, January 1978

Semi-Empirical Parameterization of Interatomic Interactions and Kinetics of the Atomic Ordering in Ni-Fe-C Permalloys and Elinvars journal, November 2008

Statistical-thermodynamic description of the order–disorder transformation of D019-type phase in Ti–Al alloy journal, March 2008

Crystal structure of Li x Ni 2 − x O 2 and a lattice-gas model for the order-disorder transition journal, August 1992

Equation of State Calculations by Fast Computing Machines journal, June 1953

A scalable method for ab initio computation of free energies in nanoscale systems conference, January 2009

First principles calculation of finite temperature magnetism in Fe and Fe 3 C journal, April 2011

Density-functional Monte-Carlo simulation of CuZn order-disorder transition journal, January 2016

Generic, Hierarchical Framework for Massively Parallel Wang-Landau Sampling journal, May 2013

Performance of Replica-exchange Wang-landau Sampling for the 2D Ising Model: A Brief Survey journal, January 2014

Histogram-free multicanonical Monte Carlo sampling to calculate the density of states journal, February 2019

Coherent-Potential Approximation for a Nonoverlapping-Muffin-Tin-Potential Model of Random Substitutional Alloys journal, March 1972

Complete Solution of the Korringa-Kohn-Rostoker Coherent-Potential-Approximation Equations: Cu-Ni Alloys journal, July 1978

Calculating properties with the coherent-potential approximation journal, April 1980

Density-Functional Theory for Random Alloys: Total Energy within the Coherent-Potential Approximation journal, May 1986

Calculating condensed matter properties using the KKR-Green's function method—recent developments and applications journal, August 2011

Korringa-Kohn-Rostoker nonlocal coherent-potential approximation journal, March 2003

Short-range correlations in disordered systems: nonlocal coherent-potential approximation journal, July 2009

Order- N Multiple Scattering Approach to Electronic Structure Calculations journal, October 1995

Concentration Waves and Fermi Surfaces in Random Metallic Alloys journal, January 1983

Generalized perturbation theory in disordered transitional alloys: Applications to the calculation of ordering energies journal, November 1976

Configurational energies and effective cluster interactions in substitutionally disordered binary alloys journal, September 1987

A Theory of Cooperative Phenomena journal, March 1951

Generalized cluster description of multicomponent systems journal, November 1984

Reliable First-Principles Alloy Thermodynamics via Truncated Cluster Expansions journal, June 2004

Robustness of the cluster expansion: Assessing the roles of relaxation and numerical error journal, July 2017

First-principles-based optimization of electronic structures for bimetallic nanoparticles journal, December 2014

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Hybrid Monte Carlo/Molecular Dynamics Simulation of a Refractory Metal High Entropy Alloy
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Modeling the structure and thermodynamics of high-entropy alloys
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Atomic-scale properties of Ni-based FCC ternary, and quaternary alloys
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Error controlling of the combined Cluster-Expansion and Wang–Landau Monte-Carlo method and its application to FeCo
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Comments on ?Character of transformations in Fe?Co system?
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Effects of ordering on the properties of Ni-Cr alloys
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Near equiatomic FeCo alloys: Constitution, mechanical and magnetic properties
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GPU acceleration of the Locally Selfconsistent Multiple Scattering code for first principles calculation of the ground state and statistical physics of materials
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First-principles theory of short-range order, electronic excitations, and spin polarization in Ni-V and Pd-V alloys
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Ising-like Description of Structurally Relaxed Ordered and Disordered Alloys
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First-principles study of atomic ordering in fcc Ni-Cr alloys
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Atomistic modeling of the order–disorder phase transformation in the Ni2Cr model alloy
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First-principles calculations of the structural and thermodynamic properties of bcc, fcc and hcp solid solutions in the Al–TM (TM=Ti, Zr and Hf) systems: A comparison of cluster expansion and supercell methods
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Microstructural development in equiatomic multicomponent alloys
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Nanostructured High-Entropy Alloys with Multiple Principal Elements: Novel Alloy Design Concepts and Outcomes
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High-entropy alloy: challenges and prospects
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A fracture-resistant high-entropy alloy for cryogenic applications
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Exceptional damage-tolerance of a medium-entropy alloy CrCoNi at cryogenic temperatures
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Statistical physics of multicomponent alloys using KKR-CPA
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Atomic short-range order and incipient long-range order in high-entropy alloys
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Ta-Nb-Mo-W refractory high-entropy alloys: Anomalous ordering behavior and its intriguing electronic origin
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Design of high-strength refractory complex solid-solution alloys
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Efficient Ab initio Modeling of Random Multicomponent Alloys
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The search for high entropy alloys: A high-throughput ab-initio approach
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�ber Widerstandslegierungen
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Thermophysical properties of Ni-containing single-phase concentrated solid solution alloys
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A critical review of high entropy alloys and related concepts
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Computational study of stripe alloy formation on stepped surfaces
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