合金物理与化学框架

A Framework for Physics and Chemistry of Alloys

合金物理与化学框架是由相互关联的原子团簇交迭模型、特征原子排列模型、特征晶体混合模型和性质变化数学模型组成,是金属材料系统科学框架的中枢。它使合金电子结构、晶体结构、热力学性质和物理性质相互关联。依据由此框架得到的特征原子序列和相应的特征晶体序列的结构参数和性质,便可进行无序和有序合金的单原子操纵设计,并能预计它们的电子结构、晶体结构、晶格常数、热力学性质和物理性质随成分的变化。

A framework for physics and chemistry of alloys consists of basic clusters overlapped model,char acteristic atoms arranged model,characteristic crystals mixed model and mathematical model of properties.It is the center of systematic science of metallic materials,and makes electronic structures,crystalline structures,thermody namic properties and physical properties of alloys to be related each other.According to structure parameters and properties of sequences of characteristic atoms and relative characteristic crystals obtained by this framework,disor- dered and ordered alloys can be designed by single atom manipulation method,and compositional variations of their electronic structures,lattice constants and physical properties can be predicted.