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ABSTRACT
Surface energy plays a pivotal role in determining the physical and chemical properties of materials, with profound implications for various industrial applications. This research project employed the Modified Embedded Atom Method (MEAM) to investigate the surface energies of two critical BCC transition metals, Chromium (Cr) and Iron (Fe), across low-index crystallographic orientations (100), (110), and (111). The study aimed to develop a robust theoretical framework for MEAM, quantify surface energies for different metal surfaces, validate the results against experimental and theoretical data, and identify the most stable and reactive surfaces. The MEAM potentials were meticulously parameterized to capture the unique lattice structures of Chromium and Iron, facilitating accurate modeling of their atomic interactions. Surface energies were calculated using the slab model, wherein the energy difference between bulk and surface configurations yielded surface formation energies. The (110) surface consistently exhibited the lowest surface energy for both Chromium and Iron, while the (111) surface consistently displayed the highest energy levels. These findings not only corroborate prior research but also underscore the reliability of MEAM in predicting surface energies. Moreover, they provide valuable insights into the stability and reactivity of different crystallographic orientations in Chromium and Iron. Such insights hold immense potential for optimizing material properties in fields such as metallurgy, catalysis, and corrosion science, paving the way for the development of materials with tailored surface properties, including improved adhesion, corrosion resistance, and catalytic activity.
