...掺杂；第一原理计算；脆化；电子结构[gap=1665]Key words: γ-Ni/γ′-Ni3Al interface; N-doping; first-principle calculation; embrittlement; electronic structure...
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Accordingly, we employ a new approach named the first-principle calculation aided construction of n-body potentials.
针对这一困难，我们采用了第一性原理辅助构建多体势的方法。
The first-principle calculation, which is based on the Density Functional Theory, is playing important role in computational materials.
而基于密度泛函理论的第一性原理计算方法，则是计算材料科学的重要基础和核心技术。
First, the basic principle of seepage and FEM for seepage calculation has been described briefly.
首先，简单地介绍了渗流的基本原理和渗流计算有限单元方法。
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