过渡金属碳化物选择性合金化的碳释放
Carbon release by selective alloying of transition metal carbides
摘要：
我们已经进行了第一性原理密度泛函理论计算的TiC合金的Ti亚晶格与三维过渡金属范围从Sc到Zn。该理论是伴随着实验研究，无论是关于材料的合成以及表征。我们的研究结果表明，通过溶解形成碳化物能力弱的金属，合金的稳定性降低，并产生从碳化物中释放碳的驱动力。在金属碳化物的薄膜生长过程中，这种效应将有利于在碳基体中形成具有碳化物晶粒的纳米复合材料。合金元素的选择以及它们的浓度将影响碳化物和碳基质中碳的相对量。这可用于设计纳米复合材料的结构及其物理和化学性能。应用的一个例子是作为低摩擦涂层。在所研究的材料中，我们建议后期3D过渡金属作为这种现象的最有前途的元素，至少在与TiC合金化时。
英文摘要：
We have performed first principles density functional theory calculations on TiC alloyed on the Ti sublattice with 3d transition metals ranging from Sc to Zn. The theory is accompanied with experimental investigations, both as regards materials synthesis as well as characterization. Our results show that by dissolving a metal with a weak ability to form carbides, the stability of the alloy is lowered and a driving force for the release of carbon from the carbide is created. During thin film growth of a metal carbide this effect will favor the formation of a nanocomposite with carbide grains in a carbon matrix. The choice of alloying elements as well as their concentrations will affect the relative amount of carbon in the carbide and in the carbon matrix. This can be used to design the structure of nanocomposites and their physical and chemical properties. One example of applications is as low-friction coatings. Of the materials studied, we suggest the late 3d transition metals as the most promising elements for this phenomenon, at least when alloying with TiC.
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