非晶合金Fe100-xBx的计算机模拟,x=14-25

M. Krajčí, P. Mrafko
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引用次数: 10

摘要

提出了一种计算机模拟非晶态金属合金Fe100-xBx原子结构和计算电子结构的简单方法。采用经典的热力学模拟方法建立了结构模型。电子态由一个简单的紧密结合哈密顿量描述,矩阵元素根据哈里森参数化计算。采用递推法计算电子结构。讨论了该方法应用中存在的问题。结果与更复杂的方法和实验结果进行了比较。
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Computer simulation of amorphous alloy Fe100-xBx, x=14-25
A simple approach to the computer simulation of the atomic structure and the calculation of the electronic structure of the amorphous metallic alloy Fe100-xBx is presented. The structural models are constructed by the classical thermodynamic simulation methods. The electronic states are described by a simple tight-binding Hamiltonian, with matrix elements calculated according to the Harrison parametrisation. The electronic structure is calculated by the recursion method. Problems in the use of the method are discussed. The results are compared with the results of more sophisticated approaches and with an experiment.
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