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

• Published in: Surface investigation, x-ray, synchrotron and neutron techniques x-ray, synchrotron and neutron techniques, 2024-02, Vol.18 (1), p.40-46
• Main Authors: Verkhovykh, A. V., Mirzoev, A. A., Okishev, K. Yu, Dyuryagina, N. S.
• Format: Article
• Language: English
• Subjects: Alpha iron; Cementite; Chemistry and Materials Science; Density functional theory; Iron carbides; Low alloy steels; Low temperature; Materials Science; Mathematical analysis; Molecular dynamics; Orientation relationships; Pearlite; Phase boundaries; Surface energy; Surfaces and Interfaces; Thin Films; Thin plates
• ISSN: 1027-4510; 1819-7094
• DOI: 10.1134/S1027451024010208

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 Fe 3 C 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/Fe 3 C 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/m 2 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.