A modified embedded-atom method interatomic potential for the Fe–H system

• Published in: Acta materialia Vol. 55; no. 20; pp. 6779 - 6788
• Main Authors: Lee, Byeong-Joo, Jang, Je-Wook
• Format: Journal Article
• Language: English
• Published: Oxford Elsevier Ltd 01.12.2007; Elsevier Science
• Subjects: Applied sciences; Atomistic simulation; Body centered cubic lattice; Cubic lattice; Dislocations; Embedded systems; Exact sciences and technology; Face centered cubic lattice; Grain boundaries; Iron; Iron–hydrogen alloys; Lattice defect; Lattice vacancies; Metals. Metallurgy; Modified embedded-atom method; Molecular dynamics; Atomistic simulation; Molecular dynamics; Iron–hydrogen alloys; Lattice defect; Modified embedded-atom method; Iron-hydrogen alloys; Simulation; Hydrogen; Potential
• ISSN: 1359-6454; 1873-2453
• DOI: 10.1016/j.actamat.2007.08.041

A modified embedded-atom method (MEAM) interatomic potential for the Fe–H binary system has been developed using previously developed MEAM potentials of Fe and H. The potential parameters were determined by fitting to experimental data on the dilute heat of solution of hydrogen in body-centered cubic (bcc) and face-centered cubic (fcc) Fe, the vacancy–hydrogen binding energy in bcc Fe, and to a first-principles calculation for the lattice parameter and bulk modulus of a hypothetical NaCl-type FeH. The potential accurately reproduces the known physical properties of hydrogen as an interstitial solute element in bcc and fcc Fe. The applicability of the potential to atomistic approaches for investigating interactions between hydrogen atoms and other defects such as vacancies, dislocations and grain boundaries, and also for investigating the effects of hydrogen on various deformation and mechanical behaviors of iron is demonstrated.