Exploring the Effect of Loading Conditions on the Ideal Tensile Strength
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| Year of publication | 2017 |
| Type | Chapter of a book |
| MU Faculty or unit | |
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| Description | During the last two decades, theoretical calculations regarding atomic configuration and properties of extended defects in materials became possible using ab initio electronic structure (ES) calculations, based on the fundamental quantum theory (Schrödinger equation). Here the atomic numbers of constituent atoms and some structural information are employed as the only input data. Such calculations are routinely performed within the framework of the density functional theory (DFT). Thus, for a given material, we can compute the total energies, equilibrium lattice parameters, elastic moduli, relative stabilities of competing crystal structures, energies associated with point and planar defects, alloy heats of formations, etc. In addition, we also obtain information about electronic densities of states and charge densities (see Figure 1) that enables us to attain a deeper insight into structure and properties of solids. |
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