【摘要】 热力学和第一性原理计算在材料设计方面发挥着重要的作用,通过这些理论预测能够快速确定材料工艺-成分-结构-性能之间的关系。本文主要介绍了热力学计算在化学气相沉积(Chemical Vapor Deposition,简称CVD)涂层以及第一性原理计算在物理气相沉积(Physical Vapor Deposition,简称PVD)涂层设计开发方面的应用,并以CVD TiSiN和PVD纳米多层TiAlN/ZrN新型涂层开发为例,详细阐述了热力学和第一性原理计算的具体作用。理论计算与关键实验验证相结合是提高耐磨涂层研发效率与质量的有效途径,同时也是未来新型耐磨涂层开发的发展趋势。更多还原

【Abstract】 Thermodynamic and first principle calculations play significant roles in the process of materials design. The relations among process, composition, structure and property of materials could be determined efficiently through these theoretical predictions. In the present work, the applications of thermodynamic and first principle calculations were introduced during the development of coatings prepared by chemical vapor deposition(CVD) and physical vapor deposition(PVD). The development of CVD TiSiN and PVD nano-multilayered TiAlN/ZrN coatings was demonstrated in detail to show the functions of thermodynamic and first principle calculations. The R&D(research and development) efficiency and quality could be enhanced by the integration of theoretical predictions with key experiments which are future trends for the development of new hard coatings.更多还原