Accurate estimation of a phase diagram from a single STM image

Abstract We propose a new approach to constructing a phase diagram using the effective Hamiltonian derived only from a single real-space image produced by scanning tunneling microscopy (STM). Currently, there have been two main methods to construct phase diagrams in material science: ab initio calcu...

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Autores principales:	Kazuhito Takeuchi, Koretaka Yuge, Shinya Tabata, Hiroki Saito, Shu Kurokawa, Akira Sakai
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2018
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/6d1cabde4398420a9b278e8b67990054
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spelling	oai:doaj.org-article:6d1cabde4398420a9b278e8b679900542021-12-02T16:08:14ZAccurate estimation of a phase diagram from a single STM image10.1038/s41598-018-25283-12045-2322https://doaj.org/article/6d1cabde4398420a9b278e8b679900542018-05-01T00:00:00Zhttps://doi.org/10.1038/s41598-018-25283-1https://doaj.org/toc/2045-2322Abstract We propose a new approach to constructing a phase diagram using the effective Hamiltonian derived only from a single real-space image produced by scanning tunneling microscopy (STM). Currently, there have been two main methods to construct phase diagrams in material science: ab initio calculations and CALPHAD with thermodynamic information obtained by experiments and/or theoretical calculations. Although the two methods have successfully revealed a number of unsettled phase diagrams, their results sometimes contradicted when it is difficult to construct an appropriate Hamiltonian that captures the characteristics of materials, e.g., for a system consisting of multiple-scale objects whose interactions are essential to the system’s characteristics. Meanwhile, the advantage of our approach over existing methods is that it can directly and uniquely determine the effective Hamiltonian without any thermodynamic information. The validity of our approach is demonstrated through an Mg–Zn–Y long-period stacking-ordered structure, which is a challenging system for existing methods, leading to contradictory results. Our result successfully reproduces the ordering tendency seen in STM images that previous theoretical study failed to reproduce and clarifies its previously unknown phase diagram. Thus, our approach can be used to clear up contradictions shown by existing methods.Kazuhito TakeuchiKoretaka YugeShinya TabataHiroki SaitoShu KurokawaAkira SakaiNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 8, Iss 1, Pp 1-8 (2018)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Kazuhito Takeuchi Koretaka Yuge Shinya Tabata Hiroki Saito Shu Kurokawa Akira Sakai Accurate estimation of a phase diagram from a single STM image
description	Abstract We propose a new approach to constructing a phase diagram using the effective Hamiltonian derived only from a single real-space image produced by scanning tunneling microscopy (STM). Currently, there have been two main methods to construct phase diagrams in material science: ab initio calculations and CALPHAD with thermodynamic information obtained by experiments and/or theoretical calculations. Although the two methods have successfully revealed a number of unsettled phase diagrams, their results sometimes contradicted when it is difficult to construct an appropriate Hamiltonian that captures the characteristics of materials, e.g., for a system consisting of multiple-scale objects whose interactions are essential to the system’s characteristics. Meanwhile, the advantage of our approach over existing methods is that it can directly and uniquely determine the effective Hamiltonian without any thermodynamic information. The validity of our approach is demonstrated through an Mg–Zn–Y long-period stacking-ordered structure, which is a challenging system for existing methods, leading to contradictory results. Our result successfully reproduces the ordering tendency seen in STM images that previous theoretical study failed to reproduce and clarifies its previously unknown phase diagram. Thus, our approach can be used to clear up contradictions shown by existing methods.
format	article
author	Kazuhito Takeuchi Koretaka Yuge Shinya Tabata Hiroki Saito Shu Kurokawa Akira Sakai
author_facet	Kazuhito Takeuchi Koretaka Yuge Shinya Tabata Hiroki Saito Shu Kurokawa Akira Sakai
author_sort	Kazuhito Takeuchi
title	Accurate estimation of a phase diagram from a single STM image
title_short	Accurate estimation of a phase diagram from a single STM image
title_full	Accurate estimation of a phase diagram from a single STM image
title_fullStr	Accurate estimation of a phase diagram from a single STM image
title_full_unstemmed	Accurate estimation of a phase diagram from a single STM image
title_sort	accurate estimation of a phase diagram from a single stm image
publisher	Nature Portfolio
publishDate	2018
url	https://doaj.org/article/6d1cabde4398420a9b278e8b67990054
work_keys_str_mv	AT kazuhitotakeuchi accurateestimationofaphasediagramfromasinglestmimage AT koretakayuge accurateestimationofaphasediagramfromasinglestmimage AT shinyatabata accurateestimationofaphasediagramfromasinglestmimage AT hirokisaito accurateestimationofaphasediagramfromasinglestmimage AT shukurokawa accurateestimationofaphasediagramfromasinglestmimage AT akirasakai accurateestimationofaphasediagramfromasinglestmimage
_version_	1718384534790078464

Accurate estimation of a phase diagram from a single STM image

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