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Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit
Open accessAbstract
A number of new functionalities have been added to the Alloy Theoretic Automated Toolkit (ATAT) since it was last reviewed in this journal in 2002. ATAT can now handle multicomponent multisublattice alloy systems, nonconfigurational sources of entropy (e.g. vibrational and electronic entropy), Special Quasirandom Structures (SQS) generation, tensorial cluster expansion construction and includes interfaces for multiple atomistic or ab initio codes. This paper presents an overview of these features geared towards the practical use of the code. The extensions to the cluster expansion formalism needed to cover multicomponent multisublattice alloys are also formally demonstrated.
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Cites
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
Kresse, G., & Furthmüller, J. (1996) · Physical Review B · doi:10.1103/physrevb.54.11169 · Cited by 123,652
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Oses, C., Toher, C., & Curtarolo, S. (2020) · Nature Reviews Materials · doi:10.1038/s41578-019-0170-8 · Cited by 2,081
QuantumATK: an integrated platform of electronic and atomic-scale modelling tools
Smidstrup, S., Markussen, T., Vancraeyveld, P., Wellendorff, J., Schneider, J., Gunst, T., Verstichel, B., Stradi, D., Khomyakov, P. A., Vej-Hansen, U. G., et al. (2020) · Journal of Physics: Condensed Matter · doi:10.1088/1361-648x/ab4007 · Cited by 1,920
Efficient stochastic generation of special quasirandom structures
van de Walle, A., Tiwary, P., de Jong, M., Olmsted, D. L., Asta, M., Dick, A., Shin, D., Wang, Y., Chen, L.-Q., & Liu, Z.-K. (2013) · Calphad · doi:10.1016/j.calphad.2013.06.006 · Cited by 1,648
Self-citationReview of high entropy ceramics: design, synthesis, structure and properties
Zhang, R.-Z., & Reece, M. J. (2019) · Journal of Materials Chemistry A · doi:10.1039/c9ta05698j · Cited by 760
Chakraborty, A., Kunnikuruvan, S., Kumar, S., Markovsky, B., Aurbach, D., Dixit, M., & Major, D. T. (2020) · Chemistry of Materials · doi:10.1021/acs.chemmater.9b04066 · Cited by 322
Metadata
- Authors
- van de Walle, A.
- Venue
- Calphad
- Publisher
- Elsevier BV
- Published
- 2009-06
- Volume
- 33
- Issue
- 2
- Pages
- 266-278
- ISSN
- 0364-5916 (ISSN-L)
- OpenAlex
- W2111349554
- Cited by
- 1,000
- References
- 1
- FWCI
- 33.28
- Type
- journal article
- Language
- en
- Open access
- green
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- van de Walle, A. (2009). Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit. Calphad. https://doi.org/10.1016/j.calphad.2008.12.005
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