Applications of Atomistic Simulation in Ceramics and Metals

Abstract

In this chapter, applications of atomistic simulation in ceramics and metals are discussed, respectively, in Part 3.1 and Part 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 in Part 3.1, followed by the introduction of Embedded Atom Method (EAM), MEAM and binary potentials of unlike atoms for metals in Part 3.2. Application examples include hydrogen embrittlement simulation, determination of defect structure of doped material and mechanisms of nonstoichiometry 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 are discussed. Parameter data collection of potential functions from the internet based on a special technical requirement is exemplified through the simulation needs of nano-ceramics film coating on steel substrate. For beginners, sections with symbol * may not be read in the first time.Traditionally, ceramics are often not considered in component design because of their flaw-dependant mechanical properties. Specifically, its fracture occurs suddenly rather than being "warned" of potential failure by plastic deformation as metals. Recently, high-performance engineering ceramics have been developed, that can be substituted for metals in many applications. The tools fabricated from silicaalumina and aluminum oxide can cut metal quicker with longer tool life than the best metallic tools. Engineering ceramics which are highly wear-resistant are used to wrap the front edges of agriculture mechanical cutters such as the plow harrow, which can increase the cutter life more than 10 times. Multiscale Analysis of Deformation and Failure of MaterialsJinghong Fan