Pure Metals Oa Theoretical Analysis Of System Optimization And Application

In the framework of the Systematic Science of Metallic Materials, the One Atom (OA) theory is the foundation of the entire theoretic system of the metallic materials science. In order to make the design of metallic materials transform from empirical design to scientific design under the guidance of the framework of the Systematic Science of Metallic Materials, it is an important fundamental work to optimize the theoretical analytical system of the pure metals and characteristic crystals according to OA theory, and to establish an integrated pure metals dcitabase. In this paper, research work was carried out in the following aspects.Firstly, the existing OA theory programs were optimized with the aim of improving the calculation efficiency, increasing the readability of the programs and making the software system easier to use. The program flow chart and the listing of the source program with detailed explains were presented.Secondly, on the basis of the optimized OA theory program, an integrated database of pure metals in natural state was established after calculation. Through the investigation in the scope of the entire periodic table, some calculation parameters in the OA theory of extreme importance were optimized.Lastly, the electronic structures and physical properties of pure metals Cr, Mo and W in natural and unnatural states were calculated systematically. That was an example of using the optimized OA theory program to analyze pure metals systematically.