On the Role of Non—Pair Potential Terms in Semiempirical Quantum—Mechanical Simulations
One of the recent trends in condensed matter physics and materials science is to develop simplified schemes for computer modelling of low-symmetry atomic configurations. These schemes are based on quantum-mechanical treatment of electronic structure in solids and it is expected that they will be much faster than ab initio methods but comparable in accuracy. The underlying motivation is the necessity to be able to describe properly more and more complex systems used in contemporary science and technology. For example, extended lattice defects such as grain boundaries or other interfaces, dislocations etc. control to a great extent mechanical, electrical and transformational properties of both naturally occuring polycrystalline materials and man-made composites. However, for a deeper understanding of their role we need to know more about the structure of such defects, their mobility and other characteristics.
KeywordsMaterial Research Society Embed Atom Method Cauchy Pressure Structural Energy Difference Czech Republic 2Department
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