Computational Search for New W–Mo–B Compounds

Kvashnin, Alexander G.; Tantardini, Christian; Zakaryan, Hayk A.; Kvashnina, Yulia A.; Oganov, Artem R.

doi:10.1021/acs.chemmater.0c02440

Cited by 22 publications

(10 citation statements)

References 63 publications

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“…The ternary systems studied in the TAATA dataset were investigated for their potential in piezoelectric devices and energy harvesting applications. We focus on ternary systems due to the fact that while crystal structure prediction approaches such as those in ( 33 , 34 ) work very well for unary and binary systems, there has been less work applying these methods to ternary systems ( 36 – 38 ) because of the combinatorial explosion in the number of candidates that need to be relaxed per phase diagram to obtain reliable results—often in excess of 10,000 relaxations need to be carried out for each chemical system.…”

Section: Resultsmentioning

confidence: 99%

Rapid discovery of stable materials by coordinate-free coarse graining

et al. 2022

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A fundamental challenge in materials science pertains to elucidating the relationship between stoichiometry, stability, structure, and property. Recent advances have shown that machine learning can be used to learn such relationships, allowing the stability and functional properties of materials to be accurately predicted. However, most of these approaches use atomic coordinates as input and are thus bottlenecked by crystal structure identification when investigating previously unidentified materials. Our approach solves this bottleneck by coarse-graining the infinite search space of atomic coordinates into a combinatorially enumerable search space. The key idea is to use Wyckoff representations, coordinate-free sets of symmetry-related positions in a crystal, as the input to a machine learning model. Our model demonstrates exceptionally high precision in finding unknown theoretically stable materials, identifying 1569 materials that lie below the known convex hull of previously calculated materials from just 5675 ab initio calculations. Our approach opens up fundamental advances in computational materials discovery.

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Section: Resultsmentioning

confidence: 99%

Rapid discovery of stable materials by coordinate-free coarse graining

et al. 2022

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“…[38] Computational Details: The prediction of stable crystal structures in the ternary HfTaC system was carried out using the variablecomposition evolutionary algorithm USPEX. [39][40][41] Because of the large compositional and configurational space of search, we used a previously proposed multistep procedure of prediction [42] consisting of: i) the collection of all possible information about binary compounds (the edges of a triangular phase diagram) from literature and a variablecomposition evolutionary search for binary compounds (HfC, TaC, HfTa); ii) a variable-composition evolutionary search for ternary compounds, without any restrictions except for the number of atoms in the unit cell (≤48 atoms); iii) a variable-composition evolutionary search for ternary compounds with seeds that consist of all known unary, binary, and ternary compounds; and iv) an evolutionary search along the pseudobinary joints determined from steps (ii) and (iii). Step (i) enabled the prediction of all structures of binary compounds necessary for step (iii), whereas step (ii) made it possible to find all stable and metastable structures of ternary compounds that do not have the same crystal structure types as binary compounds.…”

Section: Methodsmentioning

confidence: 99%

Large‐Scale Synthesis and Applications of Hafnium–Tantalum Carbides

Kvashnin

Никитин

Shanenkov

et al. 2022

Adv Funct Materials

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Comprehensive theoretical and experimental studies are performed to discover a new way of synthesis of HfTaC coatings. Here, an evolutionary search for stable crystal structures in the ternary HfTaC system with subsequent selective large‐scale experimental synthesis of coatings using a unique plasma dynamic experimental setup is performed. Optimization of the experimental process allows us to perform selective synthesis of coatings made of hafnium–tantalum carbides with predefined stoichiometry, crystal structure, and properties. Along with more than 70 compounds, the HfTaC system belongs to ternary and quaternary carbides of group IV and V transition metals, and this study opens the door to synthesis of a large number of functional coatings composed of other carbides including high‐entropy carbides.

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“…The USPEX method has been successful before to explore a wide range of materials. [54][55][56] Among structure search by evolutionary algorithm, more than 1800 different structure for each cluster was predicted. We mainly focused on the low-lying isomers in the energy range of 0-2.5 eV with respect to the most stable structure.…”

Section: Computational Detailsmentioning

confidence: 99%