Chemical ordering beyond the superstructure in long-range ordered systems
To describe chemical ordering in solid solutions systems Warren–Cowley short-range parameters are ordinarily used. However, they are not directly suited for application to long-range ordered systems, as they do not converge to zero for large separations. In this paper, the theory is generalized to l...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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IOP Publishing
2016-01-01
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| Series: | New Journal of Physics |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/1367-2630/18/11/113051 |
| _version_ | 1797750873173000192 |
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| author | Markus Stana Bogdan Sepiol Rafał Kozubski Michael Leitner |
| author_facet | Markus Stana Bogdan Sepiol Rafał Kozubski Michael Leitner |
| author_sort | Markus Stana |
| collection | DOAJ |
| description | To describe chemical ordering in solid solutions systems Warren–Cowley short-range parameters are ordinarily used. However, they are not directly suited for application to long-range ordered systems, as they do not converge to zero for large separations. In this paper, the theory is generalized to long-range ordered systems and chemical short-range order beyond the superstructure arrangements is discussed quantitatively on the example of a non-stoichiometric B2-ordered intermetallic alloy. Parameters of interatomic potentials are taken from an embedded atom method calculations and the degree of order is simulated by the Monte Carlo method. Both on-lattice and off-lattice methods, where the latter allows individual atoms to deviate from their regular lattice sites, were used, and the resulting effects are discussed. |
| first_indexed | 2024-03-12T16:39:08Z |
| format | Article |
| id | doaj.art-1398c8498bb04389b1adc51efa307b92 |
| institution | Directory Open Access Journal |
| issn | 1367-2630 |
| language | English |
| last_indexed | 2024-03-12T16:39:08Z |
| publishDate | 2016-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | New Journal of Physics |
| spelling | doaj.art-1398c8498bb04389b1adc51efa307b922023-08-08T14:35:21ZengIOP PublishingNew Journal of Physics1367-26302016-01-01181111305110.1088/1367-2630/18/11/113051Chemical ordering beyond the superstructure in long-range ordered systemsMarkus Stana0Bogdan Sepiol1Rafał Kozubski2Michael Leitner3Universität Wien , Fakultät für Physik, Boltzmanngasse 5, 1090 Wien, AustriaUniversität Wien , Fakultät für Physik, Boltzmanngasse 5, 1090 Wien, AustriaM. Smoluchowski Institute of Physics, Jagiellonian University in Krakow , Reymonta 4 30-059 Krakow, PolandTU München, Physik-Department E13, 85747 Garching, GermanyTo describe chemical ordering in solid solutions systems Warren–Cowley short-range parameters are ordinarily used. However, they are not directly suited for application to long-range ordered systems, as they do not converge to zero for large separations. In this paper, the theory is generalized to long-range ordered systems and chemical short-range order beyond the superstructure arrangements is discussed quantitatively on the example of a non-stoichiometric B2-ordered intermetallic alloy. Parameters of interatomic potentials are taken from an embedded atom method calculations and the degree of order is simulated by the Monte Carlo method. Both on-lattice and off-lattice methods, where the latter allows individual atoms to deviate from their regular lattice sites, were used, and the resulting effects are discussed.https://doi.org/10.1088/1367-2630/18/11/113051short-range orderlong-range orderWarren–Cowley parametersintermetallicsalloy |
| spellingShingle | Markus Stana Bogdan Sepiol Rafał Kozubski Michael Leitner Chemical ordering beyond the superstructure in long-range ordered systems New Journal of Physics short-range order long-range order Warren–Cowley parameters intermetallics alloy |
| title | Chemical ordering beyond the superstructure in long-range ordered systems |
| title_full | Chemical ordering beyond the superstructure in long-range ordered systems |
| title_fullStr | Chemical ordering beyond the superstructure in long-range ordered systems |
| title_full_unstemmed | Chemical ordering beyond the superstructure in long-range ordered systems |
| title_short | Chemical ordering beyond the superstructure in long-range ordered systems |
| title_sort | chemical ordering beyond the superstructure in long range ordered systems |
| topic | short-range order long-range order Warren–Cowley parameters intermetallics alloy |
| url | https://doi.org/10.1088/1367-2630/18/11/113051 |
| work_keys_str_mv | AT markusstana chemicalorderingbeyondthesuperstructureinlongrangeorderedsystems AT bogdansepiol chemicalorderingbeyondthesuperstructureinlongrangeorderedsystems AT rafałkozubski chemicalorderingbeyondthesuperstructureinlongrangeorderedsystems AT michaelleitner chemicalorderingbeyondthesuperstructureinlongrangeorderedsystems |