Amorphous HfMSiBCN materials (M = Y, Ho, Ta, Mo or an enhanced Hf content instead of any other M) are investigated by ab-initio calculations and magnetron sputtering. We focus on combining the high-temperature stability and oxidation resistance of these materials with optimised mechanical, optical and electrical properties. First, we predict the corresponding trends by calculating the effect of the M choice and fraction on formation energy (E_form) and mechanical properties of MN and Hf_xM_1–xN crystals. We discuss the dependence of E_form(Hf_xM_1–xN) on the crystal structure and the distribution of Hf and M in the metal sublattice. The mechanical properties calculated for MN correlate with those measured for HfMSiBCN. The driving force towards N incorporation, decreasing with the periodic-table group number of M according to the calculated E_form(MN), correlates with the measured increasing electrical conductivity and extinction coefficient of HfMSiBCN. Second, we model the amorphous HfMSiBCN materials themselves by ab-initio molecular dynamics. The calculated band gap, localisation of electronic states and bonding preferences of M also correspond to the increasing metallicity with respect to the periodic-table group number of M and confirm the possibility of predicting the trends in characteristics of HfMSiBCN using those of MN. Third, we study the measured HfMSiBCN properties as functions of each other and identify sputter target compositions leading to hard films with high electrical conductivity at a relatively low extinction coefficient. The results are important for the design of hard, conductive and/or transparent high-temperature coatings.

通过从头算和磁控溅射研究了非晶态HfMSiBCN材料（M = Y，Ho，Ta，Mo或增加的Hf含量，而不是其他M）。我们致力于将这些材料的高温稳定性和抗氧化性与优化的机械，光学和电学性能相结合。首先，我们通过计算M选择和分数对MN和Hf _x M _{1– x} N晶体的形成能（E_形式）和力学性能的影响来预测相应的趋势。我们讨论E_形式的依赖关系（Hf _x M _{1– x}N）的晶体结构以及Hf和M在金属亚晶格中的分布。针对MN计算的机械性能与针对HfMSiBCN测得的机械性能相关。根据计算出的E_形式（MN），随着N的周期表基团数的减少，向N结合的驱动力与HfMSiBCN的增加的电导率和消光系数相关。其次，我们通过从头开始对非晶HfMSiBCN材料进行建模分子动力学。相对于M的元素周期表基团数目，计算出的带隙，电子态的局部化和M的键合偏好也对应于增加的金属性，并证实了使用MN的HfMSiBCN的特性趋势预测的可能性。第三，我们研究了测得的HfMSiBCN特性彼此之间的关系，并确定了在相对较低的消光系数下产生具有高电导率的硬膜的溅射靶材。结果对于硬，导电和/或透明高温涂层的设计很重要。