DMREF/Collaborative Research: Nitride Discovery - Creating the Knowledge Base for Hard Coating Synthesis

DMREF/合作研究：氮化物发现 - 创建硬涂层合成知识库

• 批准号: 1629230
• 负责人: Daniel Gall
• 金额: $ 42.97万
• 依托单位: Rensselaer Polytechnic Institute
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2016
• 资助国家: 美国
• 起止时间: 2016-08-01 至 2022-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1629230&HistoricalAwards=false
• 关键词: DMREF; Collaborative; Research; Nitride; Discovery

In applications where moving parts must be protected from excessive wear, hard coatings are often applied to components. The class of hard ceramic materials known as nitrides are often used for these coatings, but the performance of nitride coatings is limited and often insufficient, leading to breakdown of important components. New nitride materials have been predicted that are expected to have the significantly improved properties for wear resistance and corrosion resistance. Fabrication of these materials, however, remains a challenge. This award supports research to systematically determine the conditions that will enable the manufacture of these desired new nitride materials. The results of this research will accelerate discovery of hard, wear-resistant and corrosion-resistant coatings through a targeted synthesis approach, yielding new coating materials for emerging applications including fuel-efficient jet engines and gas turbines, environmentally-friendly lubricant-free cutting tools, high-temperature concentrating solar power plants, and wind turbines.The coatings-by-design approach in this work facilitates the introduction of promising new nitrides, which have remained unexplored because the traditional approach of simultaneously optimizing composition, microstructure, and deposition process is too costly and slow. This method enables a deterministic pathway to ascertain the processing parameter space to achieve the desired composition and microstructure from thermodynamic and kinetic parameters, and then synthesize the coating experimentally. This method is based on an iterative combination of experiments and density functional theory calculations, to determine nitrogen incorporation kinetics and phase formation during deposition of transition metal nitride coatings. The research effort focuses primarily on the systematic determination of reaction and diffusion rates and local equilibria at the surface of growing transition metal nitride layers during coating synthesis. A quantitative model will be developed that predicts composition and phase of deposited nitrides as a function of incident ion energetics and growth temperature and pressure, using both measured and calculated values. The model will be verified by experimental coating deposition. Deposition of new super-hard, tough, and vacancy-stabilized nitride phases will be explored. Data collected in this research will be made publicly available through an open online database.

在必须保护运动部件免受过度磨损的应用中，通常将硬质涂层施加到部件上。这类被称为氮化物的硬质陶瓷材料通常用于这些涂层，但氮化物涂层的性能有限，而且往往不足，导致重要部件的损坏。新的氮化物材料已经被预测，预计具有显着改善的耐磨性和耐腐蚀性的性能。然而，这些材料的制造仍然是一个挑战。 该奖项支持系统地确定能够制造这些所需的新型氮化物材料的条件的研究。这项研究的结果将通过有针对性的合成方法加速发现坚硬，耐磨和耐腐蚀的涂层，为新兴应用提供新的涂层材料，包括省油的喷气发动机和燃气轮机，环保的无润滑剂切削工具，高温聚光太阳能发电厂，这项工作中的涂层设计方法促进了有前途的新氮化物的引入，这些氮化物尚未开发，因为同时优化成分，微观结构，并且沉积过程太昂贵和缓慢。该方法使确定性的途径，以确定工艺参数空间，以实现所需的组成和微观结构的热力学和动力学参数，然后合成的涂层实验。该方法是基于实验和密度泛函理论计算的迭代组合，以确定过渡金属氮化物涂层沉积过程中的氮掺入动力学和相形成。研究工作主要集中在系统地确定涂层合成过程中生长的过渡金属氮化物层表面的反应和扩散速率以及局部平衡。将开发一个定量模型，预测作为入射离子能量和生长温度和压力的函数的沉积氮化物的成分和相，使用测量值和计算值。该模型将通过实验涂层沉积进行验证。沉积新的超硬，坚韧和空位稳定的氮化物相将被探索。这项研究收集的数据将通过一个开放的在线数据库公开提供。

项目成果

Epitaxial growth of cubic WC (001) on MgO(001)

• DOI: 10.1016/j.jallcom.2020.158403
• 发表时间: 2021-04
• 期刊: Journal of Alloys and Compounds
• 影响因子: 6.2
• 作者: Peijiao Fang;Baiwei Wang;C. Mulligan;T. M. Murray;Sanjay V. Khare;D. Gall

Energetics of point defects in rocksalt structure transition metal nitrides: Thermodynamic reasons for deviations from stoichiometry

• DOI: 10.1016/j.actamat.2018.07.074
• 发表时间: 2018-10-15
• 期刊: ACTA MATERIALIA
• 影响因子: 9.4
• 作者: Balasubramanian, Karthik;Khare, Sanjay, V;Gall, Daniel
• 通讯作者: Gall, Daniel

Valence electron concentration as an indicator for mechanical properties in rocksalt structure nitrides, carbides and carbonitrides

• DOI: 10.1016/j.actamat.2018.04.033
• 发表时间: 2018-06-15
• 期刊: ACTA MATERIALIA
• 影响因子: 9.4
• 作者: Balasubramanian, Karthik;Khare, Sanjay V.;Gall, Daniel
• 通讯作者: Gall, Daniel

First principles investigation into the phase stability and enhanced hardness of TiN-ScN and TiN-YN alloys

• DOI: 10.1016/j.tsf.2019.05.003
• 发表时间: 2019-10
• 期刊: Thin Solid Films
• 影响因子: 2.1
• 作者: V. Adhikari;N. Szymanski;I. Khatri;D. Gall;S. Khare

Epitaxial TiC (001) layers: Phase formation and physical properties vs C-to-Ti ratio

外延 TiC (001) 层：相形成和物理性能与 C/Ti 比率

• DOI: 10.1016/j.actamat.2022.117643
• 发表时间: 2022
• 期刊: Acta Materialia
• 影响因子: 9.4
• 作者: Fang, Peijiao;Mulligan, C.P.;Jia, Ru;Shi, Jian;Khare, S.V.;Gall, Daniel
• 通讯作者: Gall, Daniel