Alloy Design Based on Molecular Orbital Method
Alloy Design Based on Molecular Orbital Method
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DOI：
10.2320/matertrans.m2015418
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发表时间：
2016-03-01
影响因子：
1.2
通讯作者：
Morinaga, Masahiko
中科院分区：
文献类型：
--
作者：
Morinaga, Masahiko
合金设计的分子轨道方法最近取得了巨大进展。它基于DV-Xα团簇法的电子结构计算，首次从计算中获得了新的合金化参数。已经使用合金化参数开发了与过渡金属基合金相关的合金设计理论。例如，开发新的 PHACOMP 是为了预测镍基高温合金中有害和脆性相（例如西格玛相）的形成。通过一系列分子轨道计算，还发现了各种材料中电子密度最小值和原子（或离子）半径之间的普遍关系。此外，还解释了另一种电子方法，重点关注氢化物和碳氢化合物中原子之间化学键的能量表达。所有氢化物和碳氢化合物都位于原子化能图上，尽管它们之间的化学键性质存在显着差异。这种方法的应用之一是催化剂设计。金属氧化物（例如Nb2O5）的催化活性通过氢化镁（MgH2）的脱氢反应（MgH2 -> Mg + H-2）进行定量评估。
A molecular orbital approach to alloy design has recently made great progress. It is based on the electronic structure calculations by the DV-X alpha cluster method, and new alloying parameters are obtained for the first time from the calculations. A theory for alloy design relevant to transition-metal based alloys have been developed using alloying parameters. For example, New PHACOMP has been developed in order to predict the formation of harmful and brittle phases (e.g., sigma phase) in nickel-based superalloys. A universal relation has also been discovered between electron density minima and atomic (or ionic) radii in various materials from a series of molecular orbital calculations. Furthermore, another electronic approach is explained focusing on the energy expression of the chemical bond between atoms in hydrides and hydrocarbons. All the hydrides and hydrocarbons are located on an atomization energy diagram, despite the significant differences in the nature of the chemical bond among them. One of the applications of this approach is the catalyst design. The catalytic activities of metal oxides (e.g., Nb2O5) are evaluated quantitatively on the dehydrogenation reaction of magnesium hydride (MgH2), MgH2 -> Mg + H-2.