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Crystal analysis methods in computer-aided materials science

机译:计算机辅助材料科学中的晶体分析方法

摘要

PPROBLEM TO BE SOLVED: To provide a crystal analysis method in material science for use in a computer which accurately, quickly and sterically analyzes a deformation mode and a lattice defect of a material indicated by an atom model. PSOLUTION: The crystal analysis method finds and indicates location changes of all atoms before and after deformation by using the atom model based on an expression for strictly calculating a relative location of the atom as a deformation index, specifies a deformation region by using the location changes, identifies a boundary between the deformation region and a non-deformation region as a transition such as the lattice defect and determines the deformation mode based on a mutual travel of each atom in the deformation region. PCOPYRIGHT: (C)2004,JPO
机译:<要解决的问题:提供一种用于计算机的材料科学中的晶体分析方法,该方法可以准确,快速和空间地分析原子模型指示的材料的变形模式和晶格缺陷。

解决方案:晶体分析方法使用原子模型,基于严格计算原子的相对位置作为变形指标的表达式,找到并指示所有原子在变形前后的位置变化,并通过指定一个变形区域位置改变,将变形区域和非变形区域之间的边界识别为诸如晶格缺陷的过渡,并基于变形区域中每个原子的相互移动来确定变形模式。

版权:(C)2004,日本特许厅

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