Embedded-atom-method functions for the body-centered-cubic iron and hydrogen

Abstract

A new reliable embedded atom method potential for hydrogen in body-centered-cubic (bcc) iron is developed by fitting not only to the properties of hydrogen in a perfect bcc iron lattice but also to the properties of hydrogen binding to vacancies. The validity of the potential is examined by calculating the properties of hydrogen trap binding to surfaces and dislocations that are in good accordance with the experiments. A brief application of the potential by molecular dynamic simulation reveals that hydrogen accumulated ahead of the crack tip induces serious hydrogen embrittlement.