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寻找硬度与金刚石相当或超过金刚石的新型超硬材料的研究已有相当长的历史,并在近几年重新活跃起来.完全依靠理论来设计新型超硬材料一直是材料科学家的梦想.从原理上讲,这完全可能,因为材料的组成原子和物理学的基本定律就决定了材料的性能.第一性原理计算在预测材料性能方面发挥着重要作用.尽管第一性原理计算在只使用材料成分的情况下就可预测材料性能,但只局限在与材料的电子行为和
The search for new super-hard materials with diamond hardness equal to or more than diamond has been a long history and has been revitalized in recent years.Relying entirely on theory to design new superhard materials has always been the dream of material scientists.From the principle This is entirely possible because the fundamental laws of the material’s atoms and physics determine the material’s properties.First-principles calculations play an important role in predicting material properties.Although the first principles are calculated using only material components The material properties can then be predicted, but only limited to the electronic behavior of the material