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An automated algorithm for reliable equation of state fitting of magnetic systems

Tutkimustuotosvertaisarvioitu

Standard

An automated algorithm for reliable equation of state fitting of magnetic systems. / Levämäki, H.; Tian, L.-Y.; Vitos, L.; Ropo, M.

julkaisussa: Computational Materials Science, Vuosikerta 156, 2019, s. 121-128.

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Harvard

Levämäki, H, Tian, L-Y, Vitos, L & Ropo, M 2019, 'An automated algorithm for reliable equation of state fitting of magnetic systems', Computational Materials Science, Vuosikerta. 156, Sivut 121-128. https://doi.org/10.1016/j.commatsci.2018.09.026

APA

Levämäki, H., Tian, L-Y., Vitos, L., & Ropo, M. (2019). An automated algorithm for reliable equation of state fitting of magnetic systems. Computational Materials Science, 156, 121-128. https://doi.org/10.1016/j.commatsci.2018.09.026

Vancouver

Levämäki H, Tian L-Y, Vitos L, Ropo M. An automated algorithm for reliable equation of state fitting of magnetic systems. Computational Materials Science. 2019;156:121-128. https://doi.org/10.1016/j.commatsci.2018.09.026

Author

Levämäki, H. ; Tian, L.-Y. ; Vitos, L. ; Ropo, M. / An automated algorithm for reliable equation of state fitting of magnetic systems. Julkaisussa: Computational Materials Science. 2019 ; Vuosikerta 156. Sivut 121-128.

Bibtex - Lataa

@article{0dfe3dc1adfa415697d0d028ce3081fb,
title = "An automated algorithm for reliable equation of state fitting of magnetic systems",
abstract = "In computational physics and materials science ground-state properties are often extracted from an equation of state fit to energy-volume data. Magnetic systems often have multiple magnetic phases present in the energy-volume data, which poses a challenge for the fitting approach because the results are sensitive to the selection of included fitting points. This is because practically all popular equation of state fitting functions, such as Murnaghan and Birch-Murnaghan, assume just one phase and therefore cannot correctly fit magnetic energy-volume data that contains multiple phases. When fitting magnetic energy-volume data it is therefore important to select the range of fitting points in such a way that only points from the one relevant phase are included. We present a simple algorithm that makes the point selection automatically. Selecting fitting points automatically removes human bias and should also be useful for large-scale projects where selecting all fitting points by hand is not feasible.",
keywords = "EOS, Equation of state fitting",
author = "H. Lev{\"a}m{\"a}ki and L.-Y. Tian and L. Vitos and M. Ropo",
year = "2019",
doi = "10.1016/j.commatsci.2018.09.026",
language = "English",
volume = "156",
pages = "121--128",
journal = "Computational Materials Science",
issn = "0927-0256",
publisher = "Elsevier",

}

RIS (suitable for import to EndNote) - Lataa

TY - JOUR

T1 - An automated algorithm for reliable equation of state fitting of magnetic systems

AU - Levämäki, H.

AU - Tian, L.-Y.

AU - Vitos, L.

AU - Ropo, M.

PY - 2019

Y1 - 2019

N2 - In computational physics and materials science ground-state properties are often extracted from an equation of state fit to energy-volume data. Magnetic systems often have multiple magnetic phases present in the energy-volume data, which poses a challenge for the fitting approach because the results are sensitive to the selection of included fitting points. This is because practically all popular equation of state fitting functions, such as Murnaghan and Birch-Murnaghan, assume just one phase and therefore cannot correctly fit magnetic energy-volume data that contains multiple phases. When fitting magnetic energy-volume data it is therefore important to select the range of fitting points in such a way that only points from the one relevant phase are included. We present a simple algorithm that makes the point selection automatically. Selecting fitting points automatically removes human bias and should also be useful for large-scale projects where selecting all fitting points by hand is not feasible.

AB - In computational physics and materials science ground-state properties are often extracted from an equation of state fit to energy-volume data. Magnetic systems often have multiple magnetic phases present in the energy-volume data, which poses a challenge for the fitting approach because the results are sensitive to the selection of included fitting points. This is because practically all popular equation of state fitting functions, such as Murnaghan and Birch-Murnaghan, assume just one phase and therefore cannot correctly fit magnetic energy-volume data that contains multiple phases. When fitting magnetic energy-volume data it is therefore important to select the range of fitting points in such a way that only points from the one relevant phase are included. We present a simple algorithm that makes the point selection automatically. Selecting fitting points automatically removes human bias and should also be useful for large-scale projects where selecting all fitting points by hand is not feasible.

KW - EOS

KW - Equation of state fitting

U2 - 10.1016/j.commatsci.2018.09.026

DO - 10.1016/j.commatsci.2018.09.026

M3 - Article

VL - 156

SP - 121

EP - 128

JO - Computational Materials Science

JF - Computational Materials Science

SN - 0927-0256

ER -