The DOI matches its Crossref record; 61 of the 61 references it cites were found in a registry or an index.
First Step Towards Planning of Syntheses in Solid‐State Chemistry: Determination of Promising Structure Candidates by Global Optimization
Abstract
A method is presented here that allows, in principle, the prediction of the existence and structure of (meta)stable solid compounds. It is based on a set of adjustable modules that are applied to the study of the energy function of the chemical system of interest. The main elements are a set of routines for global optimization and local minimization, as well as algorithms for the investigation of the phase space structure near local minima of the potential energy, and the analysis and characterization of the structure candidates. The current implementation focuses on ionic compounds, for which empirical potentials are used for the evaluation of the energy function in the first stage, and a Hartree–Fock algorithm for refinements. The global optimization is performed with a stochastic simulated annealing algorithm, and the local minimization employs stochastic quenches and gradient methods. The neighborhoods of the local minima are studied with the threshold algorithm. The results of this approach are illustrated with a number of examples: compounds of binary noble gases, and binary and ternary ionic compounds. These include several substances that have not been synthesized yet, but should stand a fair chance of being kinetically stable, for example further alkali metal nitrides besides Li 3 N, as well as Ca 3 SiBr 2 or SrTi 2 O 5.
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Cites
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Crystal structure prediction using ab initio evolutionary techniques: Principles and applications
Oganov, A. R., & Glass, C. W. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2210932 · Cited by 2,596
Crystal structure prediction from first principles
Woodley, S. M., & Catlow, R. (2008) · Nature Materials · doi:10.1038/nmat2321 · Cited by 733
Hautier, G., Fischer, C. C., Jain, A., Mueller, T., & Ceder, G. (2010) · Chemistry of Materials · doi:10.1021/cm100795d · Cited by 580
Data Mined Ionic Substitutions for the Discovery of New Compounds
Hautier, G., Fischer, C., Ehrlacher, V., Jain, A., & Ceder, G. (2011) · Inorganic Chemistry · doi:10.1021/ic102031h · Cited by 394
Rational Solid-State Synthesis Routes for Inorganic Materials
Aykol, M., Montoya, J. H., & Hummelshøj, J. (2021) · Journal of the American Chemical Society · doi:10.1021/jacs.1c04888 · Cited by 117
Metadata
- Authors
- Schön, J. C., & Jansen, M.
- Venue
- Angewandte Chemie International Edition in English
- Publisher
- Wiley
- Published
- 1996-07-09
- Volume
- 35
- Issue
- 12
- Pages
- 1286-1304
- ISSN
- 0570-0833 (ISSN-L)
- OpenAlex
- W1967499431
- Cited by
- 302
- References
- 61
- FWCI
- 5.40
- Type
- journal article
- Language
- en
- Open access
- closed
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- Schön, J. C., & Jansen, M. (1996). First Step Towards Planning of Syntheses in Solid‐State Chemistry: Determination of Promising Structure Candidates by Global Optimization. Angewandte Chemie International Edition in English. https://doi.org/10.1002/anie.199612861
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