The Theoretical Calculation of the Contents of Si and Ni in Multi-composition Alloy Steel
The interatomic cohesive energy, as a function of the contents of Si and Ni, of the martensite matrix of the high-carbon alloy steel DM8A and DM8 was calculated by the quantum chemistry ab initio (QCAB) calculation method, density functional theory with ultrasoft pseudopotential method, and semi-empirical interatomic pair potential. The method of segregation cell combination is chosen in the calculation, based on the calculation of segregation structure crystal cell. The results show that the interatomic cohesive energy of austenite and martensite matrices increases with the increasing of the Si, Ni element content. The interatomic cohesive-energy increases rapidly with the increase of the Si content and increases slowly with the increase of the Ni content. And the effect of the Si content on interatomic cohesive energy is much more evident. When the content of Si or Ni is 0.2～0.6％, the effect of the content of Ni element on interatomic cohesive energy is higher than that of Si element. But when the content of Si or Ni is 0.6～0.8％, the effect of the content of Si element on interatomic cohesive energy is higher than that of Ni element. These results can apply for alloy design.The alloy design method was widely used in the research of metal materials. The alloy design means to determine theoretically what elements and how much content should be added to the original alloy, in order to develop an alloy with desired properties, and also predict the property. Till now, many researchers, at home and abroad, have done much study and exploration in different scales. And now the materials design at electronic and atomic scale is a hot point. In this paper, the contents of Si and Ni in multi-composition alloy steel was attempted to be calculated by the computational methods at Electronic and Atomic scale, in order to provide a theoretical method for materials design.
Electronic and Atomic Scale Cohesive Energy Si Content Ni Content Alloy Design
Yumei DAI Xun WANG Yujie DAI Yongqing MA
College of Science, Shenyang University, Shenyang, Liaoning, China, 110044 Colloge of Science, Shenyang Jianzhu University, Shenyang, Liaoning, China, 110168 Information technology college, Eastern Liaoning University, Dandong, Liaoning, China, 118001 Electromechanics and Materials Engineering College, Dalian Maritime University, Dalian, Liaoning, Ch
国际会议
郑州
英文
2007-10-23（万方平台首次上网日期，不代表论文的发表时间）