Equilibrium high entropy alloy phase stability from experiments and thermodynamic modeling

Saal, James E.; Berglund, Ida S.; Sebastian, Jason; Liaw, Peter K.; Olson, G. B.

doi:10.1016/j.scriptamat.2017.10.027

Cited by 101 publications

(34 citation statements)

References 43 publications

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“…Several efforts have been devoted to utilizing thermodynamic modeling, density functional theory (DFT) and molecular dynamics (MD) calculations to guide the alloy design. [16][17][18][19][20][21][22]…”

Section: Accepted Manuscriptmentioning

confidence: 99%

Machine learning assisted design of high entropy alloys with desired property

et al. 2019

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Section: Accepted Manuscriptmentioning

confidence: 99%

Machine learning assisted design of high entropy alloys with desired property

et al. 2019

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“…Thus, there are many corresponding calculation methods, the first-principles density functional theory (DFT), molecular dynamics (MD), discrete dislocation dynamics (DDD), phase-field method (PFM), thermodynamics model (TM), finite element method (FEM) [111], etc. For materials with different space scales, there are corresponding material calculation methods, including the calculation of phase diagram (CALPHAD) and high-throughput methods [26,65,69,[112][113][114][115][116][117].…”

Section: Heas and "Materials Genome Initiative"mentioning

confidence: 99%

“…In this regard, the thermodynamic data obtained from the DFT calculations will be useful to fill up experimental data [31,116]. Thus, the reliable thermodynamic databases, containing a series of functions related to the composition and temperature, are assessed by the CALPHAD method, based on the reliable experimental data and accurate DFT results [40,50,[113][114][115][116][117][119][120][121][122].…”

Section: Calphad Modelingmentioning

confidence: 99%

Science and technology in high-entropy alloys

2018

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As human improve their ability to fabricate materials, alloys have evolved from simple to complex compositions, accordingly improving functions and performances, promoting the advancements of human civilization. In recent years, high-entropy alloys (HEAs) have attracted tremendous attention in various fields. With multiple principal components, they inherently possess unique microstructures and many impressive properties, such as high strength and hardness, excellent corrosion resistance, thermal stability, fatigue, fracture, and irradiation resistance, in terms of which they overwhelm the traditional alloys. All these properties have endowed HEAs with many promising potential applications. An in-depth understanding of the essence of HEAs is important to further developing numerous HEAs with better properties and performance in the future. In this paper, we review the recent development of HEAs, and summarize their preparation methods, composition design, phase formation and microstructures, various properties, and modeling and simulation calculations. In addition, the future trends and prospects of HEAs are put forward.

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“…6,56,[58][59][60][61][132][133][134] We explained how these may be combined for direct free energy calculation, 65,85,103,135 incorporated into cluster expansions, 69,70,85,88,109,136 used as the basis for computer simulation, [84][85][86][87][88]109,120,125,127,130,131,137,138 and exploited the resulting correlation functions. 4,75,85,90,92 Finally, we related these methods to the CALPHAD approach, 5,134,[139][140][141][142][143][144][145][146][147][148] which hi...…”

Section: Summary Conclusionmentioning

confidence: 99%