Mechanical properties of Fe-rich Si alloy from Hamiltonian

Abstract The physical origins of the mechanical properties of Fe-rich Si alloys are investigated by combining electronic structure calculations with statistical mechanics means such as the cluster variation method, molecular dynamics simulation, etc, applied to homogeneous and heterogeneous systems....

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Autores principales:	Tetsuo Mohri, Ying Chen, Masanori Kohyama, Shigenobu Ogata, Arkapol Saengdeejing, Somesh Kumar Bhattacharya, Masato Wakeda, Shuhei Shinzato, Hajime Kimizuka
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/6ec80607d0534ca2bca683b9bfa23539
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spelling	oai:doaj.org-article:6ec80607d0534ca2bca683b9bfa235392021-12-02T12:30:32ZMechanical properties of Fe-rich Si alloy from Hamiltonian10.1038/s41524-017-0012-42057-3960https://doaj.org/article/6ec80607d0534ca2bca683b9bfa235392017-03-01T00:00:00Zhttps://doi.org/10.1038/s41524-017-0012-4https://doaj.org/toc/2057-3960Abstract The physical origins of the mechanical properties of Fe-rich Si alloys are investigated by combining electronic structure calculations with statistical mechanics means such as the cluster variation method, molecular dynamics simulation, etc, applied to homogeneous and heterogeneous systems. Firstly, we examined the elastic properties based on electronic structure calculations in a homogeneous system and attributed the physical origin of the loss of ductility with increasing Si content to the combined effects of magneto-volume and D03 ordering. As a typical example of a heterogeneity forming a microstructure, we focus on grain boundaries, and segregation behavior of Si atoms is studied through high-precision electronic structure calculations. Two kinds of segregation sites are identified: looser and tighter sites. Depending on the site, different segregation mechanisms are revealed. Finally, the dislocation behavior in the Fe–Si alloy is investigated mainly by molecular dynamics simulations combined with electronic structure calculations. The solid-solution hardening and softening are interpreted in terms of two kinds of energy barriers for kink nucleation and migration on a screw dislocation line. Furthermore, the clue to the peculiar work hardening behavior is discussed based on kinetic Monte Carlo simulations by focusing on the preferential selection of slip planes triggered by kink nucleation.Tetsuo MohriYing ChenMasanori KohyamaShigenobu OgataArkapol SaengdeejingSomesh Kumar BhattacharyaMasato WakedaShuhei ShinzatoHajime KimizukaNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 3, Iss 1, Pp 1-14 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Tetsuo Mohri Ying Chen Masanori Kohyama Shigenobu Ogata Arkapol Saengdeejing Somesh Kumar Bhattacharya Masato Wakeda Shuhei Shinzato Hajime Kimizuka Mechanical properties of Fe-rich Si alloy from Hamiltonian
description	Abstract The physical origins of the mechanical properties of Fe-rich Si alloys are investigated by combining electronic structure calculations with statistical mechanics means such as the cluster variation method, molecular dynamics simulation, etc, applied to homogeneous and heterogeneous systems. Firstly, we examined the elastic properties based on electronic structure calculations in a homogeneous system and attributed the physical origin of the loss of ductility with increasing Si content to the combined effects of magneto-volume and D03 ordering. As a typical example of a heterogeneity forming a microstructure, we focus on grain boundaries, and segregation behavior of Si atoms is studied through high-precision electronic structure calculations. Two kinds of segregation sites are identified: looser and tighter sites. Depending on the site, different segregation mechanisms are revealed. Finally, the dislocation behavior in the Fe–Si alloy is investigated mainly by molecular dynamics simulations combined with electronic structure calculations. The solid-solution hardening and softening are interpreted in terms of two kinds of energy barriers for kink nucleation and migration on a screw dislocation line. Furthermore, the clue to the peculiar work hardening behavior is discussed based on kinetic Monte Carlo simulations by focusing on the preferential selection of slip planes triggered by kink nucleation.
format	article
author	Tetsuo Mohri Ying Chen Masanori Kohyama Shigenobu Ogata Arkapol Saengdeejing Somesh Kumar Bhattacharya Masato Wakeda Shuhei Shinzato Hajime Kimizuka
author_facet	Tetsuo Mohri Ying Chen Masanori Kohyama Shigenobu Ogata Arkapol Saengdeejing Somesh Kumar Bhattacharya Masato Wakeda Shuhei Shinzato Hajime Kimizuka
author_sort	Tetsuo Mohri
title	Mechanical properties of Fe-rich Si alloy from Hamiltonian
title_short	Mechanical properties of Fe-rich Si alloy from Hamiltonian
title_full	Mechanical properties of Fe-rich Si alloy from Hamiltonian
title_fullStr	Mechanical properties of Fe-rich Si alloy from Hamiltonian
title_full_unstemmed	Mechanical properties of Fe-rich Si alloy from Hamiltonian
title_sort	mechanical properties of fe-rich si alloy from hamiltonian
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/6ec80607d0534ca2bca683b9bfa23539
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Mechanical properties of Fe-rich Si alloy from Hamiltonian

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