结构图及其在材料设计中的应用

Structural Maps and Its Applications in Material Design

摘要:

综述了结构图的坐标选取及其建造，并简要介绍了结构图在材料设计和预见新材料中的应用。最具有代表性的结构图是三维结构图和门氏结构图。后者是以门捷列夫数Ｍ（能够把电子浓度、原子半径、电负性统一考虑进去的综合特征参量）为坐标的二维结构图，它直观、完整，克服了三维结构图的不足。

Abstract:

The coordinate choice and constructions of structural maps are summarized, and applications of the maps in material design and prediction of new materials are briefly presented for these structural maps The most representative structural maps are the three-dimension-map and Mendeleev-structure-map The latter is the two-dimention map, in which the so-called Mendeleev number M is used for the coordinate The number M is the synthetical characteristic parameter, which can unitedly include the distinguishing feature of valent electronic dens, electronegativity, atomic radius The two-dimention map is also directly perceived through the sences and have a good advantage of integral, and so overcomes the shortcoming of the three-dimention-map