Combined electronic structure and evolutionary search approach to materials design -: art. no. 255506
Combined electronic structure and evolutionary search approach to materials design -: art. no. 255506
复制标题
DOI：
10.1103/physrevlett.88.255506
复制
发表时间：
2002-06-24
影响因子：
8.6
通讯作者：
Norskov, JK
中科院分区：
文献类型：
--
作者：
Jóhannesson, GH;Bligaard, T;Norskov, JK
我们表明，密度泛函理论计算已经达到了一个准确性和速度，使人们有可能使用它们与进化算法一起搜索具有特定属性的材料。该方法是通过找到最稳定的四个组成部分的合金的192 016可能的面心立方和体心立方合金，可以构建出32种不同的金属。许多众所周知的和新的“超级合金”都是以这种方式识别的。
We show that density functional theory calculations have reached an accuracy and speed making it possible to use them in conjunction with an evolutionary algorithm to search for materials with specific properties. The approach is illustrated by finding the most stable four component alloys out of the 192 016 possible fcc and bcc alloys that can be constructed out of 32 different metals. A number of well known and new "super alloys" are identified in this way.