Role of high-throughput characterization tools in combinatorial materials science

Potyrailo, Radislav A.; Takeuchi, Ichiro

doi:10.1088/0957-0233/16/1/001

Cited by 70 publications

(30 citation statements)

References 29 publications

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“…High-throughput, combinatorial experiments are a mainstay in several fields for rapid materials discovery, screening, evaluation and development [63][64][65][66][67]. These approaches rely on the production of materials libraries-a sample with controlled gradients that cover the material space of interest.…”

Section: High-throughput Experiments On Materials Libraries With Compmentioning

confidence: 99%

Exploration and Development of High Entropy Alloys for Structural Applications

Miracle

Miller

Senkov

et al. 2014

Entropy

789

336

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Abstract:We develop a strategy to design and evaluate high-entropy alloys (HEAs) for structural use in the transportation and energy industries. We give HEA goal properties for low (≤150 °C), medium (≤450 °C) and high (≥1,100 °C) use temperatures. A systematic design approach uses palettes of elements chosen to meet target properties of each HEA family and gives methods to build HEAs from these palettes. We show that intermetallic phases are consistent with HEA definitions, and the strategy developed here includes both single-phase, solid solution HEAs and HEAs with intentional addition of a 2nd phase for particulate hardening. A thermodynamic estimate of the effectiveness of configurational entropy to suppress or delay compound formation is given. A 3-stage approach is given to systematically screen and evaluate a vast number of HEAs by integrating high-throughput computations and experiments. CALPHAD methods are used to predict phase equilibria, and high-throughput experiments on materials libraries with controlled composition and microstructure gradients are suggested. Much of this evaluation can be done now, but key components (materials libraries with microstructure gradients and high-throughput tensile testing) are currently missing. Suggestions for future HEA efforts are given.

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Section: High-throughput Experiments On Materials Libraries With Compmentioning

confidence: 99%

Exploration and Development of High Entropy Alloys for Structural Applications

Miracle

Miller

Senkov

et al. 2014

Entropy

789

336

View full text Add to dashboard Cite

show abstract

“…The practical realization of such schemes necessitates a high-throughput (HT) approach, which involves setting up and performing many ab initio calculations and then organizing and analyzing the results with minimal intervention by the user. The HT concept has already become an effective and efficient tool for materials discovery [1][2][3][4][5][6][7][8] and development [9][10][11][12][13]. Examples of computational materials HT applications include combinatorial discovery of superconductors [1], Pareto-optimal search for alloys and catalysts [14,15], data-mining of quantum calculations applying principle-component analysis to uncover new compounds [5][6][7][16][17][18][19][20][21][22][23][24][25], Kohn-anomalies search in ternary lithiumborides [26][27][28], and multi-optimization techniques used for the study of high-temperature reactions in multicomponent hydrides [29][30][31].…”

Section: Introductionmentioning

confidence: 99%

AFLOW: An automatic framework for high-throughput materials discovery

Curtarolo

Setyawan

Hart

et al. 2012

Computational Materials Science

1,121

881

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6608963Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastable structures, electronic structure, surface and nano-particle properties. The practical realization of these opportunities requires systematic generation and classification of the relevant computational data by high-throughput methods. In this paper we present Aflow (Automatic Flow), a software framework for high-throughput calculation of crystal structure properties of alloys, intermetallics and inorganic compounds. The Aflow software is available for the scientific community on the website of the materials research consortium, aflowlib.org. Its geometric and electronic structure analysis and manipulation tools are additionally available for online operation at the same website. The combination of automatic methods and user online interfaces provide a powerful tool for efficient quantum computational materials discovery and characterization.

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“…Over the past decade computational materials science has undergone a tremendous growth thanks to the availability, power and relatively limited cost of high-performance computational equipment. The highthroughput (HT) method, started from the seminal paper by Xiang et al for combinatorial discovery of superconductors [1], has become an effective and efficient tool for materials development [2,3,4,5,6] and prediction [7,8,9,10,11,12,13]. Recent examples of computational HT are the Pareto-optimal search for alloys and catalysts [14,15], the data-mining of quantum calculations method leading to the principle-component analysis of the formation energies of many alloys in several configurations [10,11,12,16,17], the highthroughput Kohn-anomalies search in ternary lithiumborides [18,19,20], and the multi-optimization techniques used for the study of high-temperature reactions in multicomponent hydrides [21,22,23].…”

Section: Introductionmentioning

confidence: 99%

High-throughput electronic band structure calculations: Challenges and tools

Setyawan

Curtarolo

2010

Computational Materials Science

1,298

840

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The article is devoted to the discussion of the high-throughput approach to band structures calculations. We present scientific and computational challenges as well as solutions relying on the developed framework (Automatic Flow, AFLOW/ACONVASP). The key factors of the method are the standardization and the robustness of the procedures. Two scenarios are relevant: 1) independent users generating databases in their own computational systems (off-line approach) and 2) teamed users sharing computational information based on a common ground (on-line approach). Both cases are integrated in the framework: for off-line approaches, the standardization is automatic and fully integrated for the 14 Bravais lattices, the primitive and conventional unit cells, and the coordinates of the high symmetry k-path in the Brillouin zones. For on-line tasks, the framework offers an expandable web interface where the user can prepare and set up calculations following the proposed standard. Few examples of band structures are included. LSDA+U parameters (U, J) are also presented for Nd, Sm, and Eu. Over the past decade computational materials science has undergone a tremendous growth thanks to the availability, power and relatively limited cost of high-performance computational equipment. The highthroughput (HT) method, started from the seminal paper by Xiang et al. for combinatorial discovery of superconductors [1], has become an effective and efficient tool for materials development [2,3,4,5,6] and prediction [7,8,9,10,11,12,13]. Recent examples of computational HT are the Pareto-optimal search for alloys and catalysts [14,15], the data-mining of quantum calculations method leading to the principle-component analysis of the formation energies of many alloys in several configurations [10,11,12,16,17], the highthroughput Kohn-anomalies search in ternary lithiumborides [18,19,20], and the multi-optimization techniques used for the study of high-temperature reactions in multicomponent hydrides [21,22,23].In its practical implementation, HT uses some sort of automatic optimization technique to screen through a library of candidate compounds and to direct further refinements. The library can be a set of alloy prototypes [24,12] or a database of compounds such as the Pauling File [25] or the ICSD Database [26,27]. An important difference between the several-calculations and the HT philosophies is that the former concentrates on the calculation of a particular property, while the latter focuses on the extraction of property correlations which are used to guide the search for systems with ad-hoc characteristics. The power of HT comes with a cost. Due to the enormous amount of information produced, standardization and robustness of the procedures are necessary. This is especially true if one were concomitantly optimizing thermodynamics and electronic structure, which is required, for instance, in catalyst design [28], in accelerated "battery materials" discovery [29], and superconducting materials development [19,20]. Therefore a ratio...

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Role of high-throughput characterization tools in combinatorial materials science

Cited by 70 publications

References 29 publications

Exploration and Development of High Entropy Alloys for Structural Applications

Exploration and Development of High Entropy Alloys for Structural Applications

AFLOW: An automatic framework for high-throughput materials discovery

High-throughput electronic band structure calculations: Challenges and tools

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