AB-INITIO CALCULATION OF ELASTIC CONSTANTS OF OXIDE AND NITRIDE CRYSTALS

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" AB-INITIO CALCULATION OF ELASTIC CONSTANTS OF OXIDE AND NITRIDE CRYSTALS "

Document Type	:	Latin Dissertation
Language of Document	:	English
Record Number	:	152027
Doc. No	:	ET23819
Main Entry	:	HONGZHI YAO
Title Proper	:	AB-INITIO CALCULATION OF ELASTIC CONSTANTS OF OXIDE AND NITRIDE CRYSTALS
Note	:	This document is digital این مدرک بصورت الکترونیکی می باشد
Abstract	:	The goal of this thesis is to develop a reliable and stable scheme to investigate thecomplete set of independent elastic constants and structural properties for various crystals indifferent lattice structures using density functional theory and a combined computational andtheoretical approach. A theoretical formalism to calculate the elastic constants for cubic andhexagonal single crystals from first principle calculations is described. The geometryoptimization was performed using the Vienna Ab-initio Simulation Package (VASP) withboth local density approximation (LDA) and generalized gradient approximation (GGA)based on the total energy calculation. All independent elastic constants as well as the bulkmodulus, Young's modulus, Shear,.............-....,....-...,..tested for theQ1 PC1 bus cardBoth these projects mere sofixare des elopment efforts tonards contributing to dlfferentaspects of Roboucs and lZ1echatronics projects m the Controls and Roboucs Group..
Subject	:	Electericl tess
	:	برق
electronic file name	:	TL47080.pdf
Title and statement of responsibility and	:	AB-INITIO CALCULATION OF ELASTIC CONSTANTS OF OXIDE AND NITRIDE CRYSTALS [Thesis]