Experimental and Thermodynamic Studies of the Fe–Si Binary System

Ohnuma, Ikuo; Abe, Shinya; Shimenouchi, Shota; Omori, Toshihiro; Kainuma, Ryosuke; Ishida, K.

doi:10.2355/isijinternational.52.540

Cited by 84 publications

(52 citation statements)

References 15 publications

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“…The iron‐rich ferrosilicon alloy is one of the important alloys as deoxidizing and alloying agents for molten steel during steel refining processes because Si is one indispensable alloying element in the high‐performance steels, such as transformation induced plasticity (TRIP) steel, etc., as well as in the advanced magnetic materials 1. The thermodynamic properties of Fe–Si binary melts, especially the activity of Si, have attracted tremendous focus in the past several decades since the 1940s 2–49.…”

Section: Introductionmentioning

confidence: 99%

“…With the development of computing science, the calculation of phase diagrams (CALPHAD) technique1, 40, 42, 44–49 has become an important method to determine the accurate information of Fe–Si binary phase diagram from 298 K to above the liquidus temperatures based on the reported activities2–49 of components in Fe–Si binary melts. However, the investigation of thermodynamic modeling on Fe–Si binary melts at about 1873 K is not sufficient currently.…”

Section: Introductionmentioning

confidence: 99%

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A Thermodynamic Model for Representation Reaction Abilities of Structural Units in Full Composition Range of Fe–Si Binary Melts Based on the Atom–Molecule Coexistence Theory

Yang

Zhang

et al. 2013

steel research int.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

A Thermodynamic Model for Representation Reaction Abilities of Structural Units in Full Composition Range of Fe–Si Binary Melts Based on the Atom–Molecule Coexistence Theory

Yang

Zhang

et al. 2013

steel research int.

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“…In this application, the iron-silicon phase diagram was used to predict what phases were present based on silicon content and the predominance diagram was used to predict location of various phases. While phase diagrams can be constructed with FactSage, the resulting iron-silicon phase diagram does not match the generally accepted diagram first constructed by Kubaschewski 23 and then confirmed by Ohnuma et al 15 Because of this discrepancy, the diagram published by Ohnuma et al was used for analysis and the FactSage diagram was not.…”

Section: Methodsmentioning

confidence: 99%

“…There is very little concentration variation within the layers, contrary to the Fe-Si phase diagram. 15 Their next experiment involved a Fe 3 SiFe diffusion couple. In this couple, they were able to form a slow growing non-stoichiometric Fe 3+x Si 1-x layer as predicted by the phase diagram.…”

mentioning

confidence: 99%

High-Temperature (550–700°C) Chlorosilane Interactions with Iron

Aller

Mason

Walls

et al. 2016

J. Electrochem. Soc.

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Chlorosilane species are commonly used at high temperatures in the manufacture and refinement of ultra-high purity silicon and silicon materials. The chlorosilane species are often highly corrosive in these processes, necessitating the use of expensive, corrosion resistant alloys for the construction of reactors, pipes, and vessels required to handle and produce them. In this study, iron, the primary alloying component of low cost metals, was exposed to a silicon tetrachloride-hydrogen vapor stream at industrially-relevant times (0-100 hours), temperatures (550-700 • C), and vapor stream compositions. Post exposure analyses including FE-SEM, EDS, XRD, and gravimetric analysis revealed formation and growth of stratified iron silicide surface layers, which vary as a function of time and temperature. The most common stratification after exposure was a thin FeSi layer on the surface followed by a thick stoichiometric Fe 3 Si layer, a silicon activity gradient in an iron lattice, and finally, unreacted iron. Speculated mechanisms to explain these observations were supported by thermodynamic equilibrium simulations of experimental conditions. This study furthers the understanding of metals in chlorosilane environments, which is critically important for manufacturing the high purity silicon required for silicon-based electronic and photovoltaic devices.

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“…2. Referring to the latest estimation of the Fe-Si phase diagram, 23 and paying attention to the lowtemperature region on the Fe-rich side, we notice that three bccbased structures, α-Fe, FeSi-B2, and Fe 3 Si-D0 3 , co-exist in this region. The boundary of α-Fe and D0 3 is estimated to pass through 10-11 at.%Si for temperatures below 500°C.…”

Section: Elastic Propertiesmentioning

confidence: 99%

Mechanical properties of Fe-rich Si alloy from Hamiltonian

et al. 2017

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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 D0 3 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.npj Computational Materials (2017) 3:10 ; doi:10.1038/s41524-017-0012-4 INTRODUCTION Mechanical properties of alloys originate from the behavior of electrons and atoms on the microscopic scale; however, the strength of atomic bonding does not directly relate to macroscopic mechanical properties such as the yield strength, fracture toughness, and fatigue resistance. This is because the microstructure on the mesoscale, which is composed of various defects such as impurities, grain boundaries, and dislocations, mediates or enhances the response of alloys against external forces, leading to fairly nonlinear and multiscale phenomena. Facing such a nonlinear nature associated with the strength and plastic deformation of alloys, identifying the controlling factors for the mechanical properties is a significantly difficult task, and clarifying the underlying physics at different length and time scales still remains a major challenge in materials science.The authors of the present article took up the challenge of this complicated problem with their particular theoretical and computational tools unique to each characteristic scale range. These tools are electronic structure calculations, the cluster variation method (CVM) of statistical mechanics, and molecular dynamics (MD) simulations, which may cover the atomic to mesoscopic scale ranges. By virtue of high-performance computers, some of the results obtained by the present calculations achieve a higher precision and reveal a clearer picture than those obtained by ordinary experiments.Among the various mechanical properties, the main focus of the present study is the solid-solut...

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Experimental and Thermodynamic Studies of the Fe–Si Binary System

Cited by 84 publications

References 15 publications

A Thermodynamic Model for Representation Reaction Abilities of Structural Units in Full Composition Range of Fe–Si Binary Melts Based on the Atom–Molecule Coexistence Theory

A Thermodynamic Model for Representation Reaction Abilities of Structural Units in Full Composition Range of Fe–Si Binary Melts Based on the Atom–Molecule Coexistence Theory

High-Temperature (550–700°C) Chlorosilane Interactions with Iron

Mechanical properties of Fe-rich Si alloy from Hamiltonian

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