计算材料学简介 An introduction to computational materials science

An introduction to computational materials science

Jia Hao (41130026)

Because traditional materials science faces the complexity and new experimental methods and instrumentation research study is difficult to meet the conditions and other issues, computational materials science and materials for the study of complex materials design attention. In this paper, the development trend of Materials Research, describes the research areas of computational materials science and basic idea of the material design. Then, introduces the computational materials science carried material design theory, research methods, structural analysis techniques and other related content. Some applications also cited the results of computational materials science.

Key words: Computer materials science, material design

Problems faced by traditional materials science

Development of materials science today faces two major problems. Firstly, because of the complexity of the study, extremely complex problem to solve a more complex molecular Schrödinger equation are difficult to achieve; Although emerging prepare, within a certain range provides a new method for the experimental study. But mostly extremely expensive, only for individual or small group owned research question is also very limited. When traditional methods cannot meet the demand for new material preparation, people's eyes to the theoretical design of the auxiliary material. With the development of computer technology, computational materials science is becoming an important branch of materials research. In addition to the growing number of computer-controlled process parameters, the computer simulation, in-depth study of the material structure, composition and in various physical and chemical processes in the micro-change mechanism in order to achieve the best combination of material composition, structure and preparation parameters, namely with materials designed for the purpose of materials science has become the forefront of the development of hot spots, which is due to:

1. Computer simulation can be hard or impossible to achieve in real experiment, as the material under extreme pressure and temperature conditions of the phase transition;

2. Computer simulation studies cannot be conducted under the present experimental conditions and the following atomic scale, etc.;

3. Computer simulations can validate existing theoretical and simulation results to amend or improve the existing theory can also be based on the findings from the simulation to guide and improve laboratory experiments, therefore, computer simulation has become an addition to the experimental and theoretical materials science solved outside the first three major components of practical problems, make research materials out of the traditional "cooking method" (trial - error) and the development of principles-based approach. Research areas of computational materials science

Range of computational materials science research is extremely broad, calculated from the quantum mechanical Angstrom level to the continuum finite element or finite difference model, can be divided into four levels: electrons, atoms, microstructure and macroscopic levels.

Making at all levels of the simulation process, the different simulation methods have been considerable development of the micro-level and below spatial extent, molecular dynamics, Monte - Carlo method is the most powerful research tool. On macro issues, finite element method and finite difference method can effectively deal with practical problems. However, due to the combination between the various levels are not closely simulate, in the research process is often only for a study of local materials for a particular phenomenon, so the development of computational materials science is very restricted. So, how to develop one kind of new simulation methods to make four different levels coupled simulation to establish a unified computer simulation model, the key to the development of computational materials science. Development of computational materials science

As a relatively young new interdisciplinary, computational materials science from the 1960s to the 1980s represented a rapid development of physical and