Ab Initio Simulation of the Energy of the α-Fe/Fe3C Interphase Boundary with Bagaryatsky Orientation Relationships

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Ab Initio Simulation of the Energy of the α-Fe/Fe3C Interphase Boundary with Bagaryatsky Orientation Relationships. / Verkhovykh, A. V.; Mirzoev, A. A.; Okishev, K. et al.
In: Journal of Surface Investigation, Vol. 18, No. 1, 2024, p. 40-46.

Research output: Contribution to journal › Article › peer-review

BibTeX

@article{b620725f2f374c5086c7c3b583e0ab1a,

title = "Ab Initio Simulation of the Energy of the α-Fe/Fe3C Interphase Boundary with Bagaryatsky Orientation Relationships",

abstract = "Pearlite is one of the fundamental structural components of carbon and low-alloy steels. In pearlite, the orientation relationships of Bagaryatsky, Isaychev, and Pitsch can be observed between the body-centered cubic ferritic and rhombic cementite Fe3C phases. In low-temperature pearlite, which exhibits the highest strength, the first two predominate, and they are closely related, sometimes indistinguishable in experiments. In this study, ab initio simulation using density functional theory in the WIEN2k software package is conducted to investigate the structures and energies of coherent α-Fe/Fe3C interphase boundaries. The supercells undergo structural and volume optimization. Calculations of the interphase boundary surface energy yield values of 0.383 and 0.594 J/m2 for the Bagaryatsky and Isaychev orientation relationships, respectively. These results align well with existing experimental values and outcomes from other molecular dynamics and ab initio calculations. The difference in the surface energy may play a significant role in low-temperature pearlite with thin plates of ferrite and cementite and a large interphase-boundary area per unit volume. {\textcopyright} Pleiades Publishing, Ltd. 2024. ISSN 1027-4510, Journal of Surface Investigation: X-ray, Synchrotron and Neutron Techniques, 2024, Vol. 18, No. 1, pp. 40–46. Pleiades Publishing, Ltd., 2024.",

author = "Verkhovykh, {A. V.} and Mirzoev, {A. A.} and K. Okishev and Dyuryagina, {N. S.}",

note = "The study was supported by the Ministry of Science and Higher Education of the Russian Federation (State Assignment for fundamental scientific research no. FENU-2023-0011 (2023011GZ)).",

year = "2024",

doi = "10.1134/S1027451024010208",

language = "English",

volume = "18",

pages = "40--46",

journal = "Journal of Surface Investigation",

issn = "1027-4510",

publisher = "Pleiades Publishing",

number = "1",

}

RIS

TY - JOUR

T1 - Ab Initio Simulation of the Energy of the α-Fe/Fe3C Interphase Boundary with Bagaryatsky Orientation Relationships

AU - Verkhovykh, A. V.

AU - Mirzoev, A. A.

AU - Okishev, K.

AU - Dyuryagina, N. S.

N1 - The study was supported by the Ministry of Science and Higher Education of the Russian Federation (State Assignment for fundamental scientific research no. FENU-2023-0011 (2023011GZ)).

PY - 2024

Y1 - 2024

N2 - Pearlite is one of the fundamental structural components of carbon and low-alloy steels. In pearlite, the orientation relationships of Bagaryatsky, Isaychev, and Pitsch can be observed between the body-centered cubic ferritic and rhombic cementite Fe3C phases. In low-temperature pearlite, which exhibits the highest strength, the first two predominate, and they are closely related, sometimes indistinguishable in experiments. In this study, ab initio simulation using density functional theory in the WIEN2k software package is conducted to investigate the structures and energies of coherent α-Fe/Fe3C interphase boundaries. The supercells undergo structural and volume optimization. Calculations of the interphase boundary surface energy yield values of 0.383 and 0.594 J/m2 for the Bagaryatsky and Isaychev orientation relationships, respectively. These results align well with existing experimental values and outcomes from other molecular dynamics and ab initio calculations. The difference in the surface energy may play a significant role in low-temperature pearlite with thin plates of ferrite and cementite and a large interphase-boundary area per unit volume. © Pleiades Publishing, Ltd. 2024. ISSN 1027-4510, Journal of Surface Investigation: X-ray, Synchrotron and Neutron Techniques, 2024, Vol. 18, No. 1, pp. 40–46. Pleiades Publishing, Ltd., 2024.

AB - Pearlite is one of the fundamental structural components of carbon and low-alloy steels. In pearlite, the orientation relationships of Bagaryatsky, Isaychev, and Pitsch can be observed between the body-centered cubic ferritic and rhombic cementite Fe3C phases. In low-temperature pearlite, which exhibits the highest strength, the first two predominate, and they are closely related, sometimes indistinguishable in experiments. In this study, ab initio simulation using density functional theory in the WIEN2k software package is conducted to investigate the structures and energies of coherent α-Fe/Fe3C interphase boundaries. The supercells undergo structural and volume optimization. Calculations of the interphase boundary surface energy yield values of 0.383 and 0.594 J/m2 for the Bagaryatsky and Isaychev orientation relationships, respectively. These results align well with existing experimental values and outcomes from other molecular dynamics and ab initio calculations. The difference in the surface energy may play a significant role in low-temperature pearlite with thin plates of ferrite and cementite and a large interphase-boundary area per unit volume. © Pleiades Publishing, Ltd. 2024. ISSN 1027-4510, Journal of Surface Investigation: X-ray, Synchrotron and Neutron Techniques, 2024, Vol. 18, No. 1, pp. 40–46. Pleiades Publishing, Ltd., 2024.

UR - http://www.scopus.com/inward/record.url?partnerID=8YFLogxK&scp=85191963345

U2 - 10.1134/S1027451024010208

DO - 10.1134/S1027451024010208

M3 - Article

VL - 18

SP - 40

EP - 46

JO - Journal of Surface Investigation

JF - Journal of Surface Investigation

SN - 1027-4510

IS - 1

ER -

ID: 56640258