Chapter 3 - Application of Atomistic Simulation in Ceramics and Metals

This chapter introduces applications of atomistic simulation in ceramics and metals, respectively, in Part 3.1 and 3.2. Several models including Born and Shell model, Buckingham and Tersoff potentials of ionic and covalent bonding materials, as well as potential parameter determination of oxides are discussed first, followed by introduction of Embed Atom Method (EAM), MEAM and binary potentials for metals. Application examples include hydrogen embrittlement simulation, determination of defect structure of doped material and mechanisms of nonstotchiometry by atomistic statics lattice calculation, simulations of conductivity of oxide fuel electrolyte, domain switching of ferroelectric ceramics, and yield mechanism of metallic nanowires by molecular dynamics. Calculations of atomistic stress and potential development of unlike atoms are discussed. Parameter data collection of potential functions from internet based on special technical requirement is exemplified through simulation needs of nano-ceramics film coating on steel substrate.

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