SINTERING OF MULTILAYERED CERAMIC FILMS: LARGE-SCALE MOLECULAR DYNAMICS SIMULATIONS ON PARALLEL COMPUTERS

EEC-0086508Vashishta本项目的目标是使用大规模分子动力学模拟来了解多层陶瓷薄膜约束烧结过程中涉及的原子过程以及烧结系统的机械性能。研究将集中在1)陶瓷/陶瓷界面，包括Si3N4，SiC，和带有非晶态SiO_2夹层的Al_2O_3；以及2)在由这些陶瓷的纳米颗粒组成的玻璃涂层的层状多层膜中进行烧结。其目的是研究：界面处的结构、应力、摩擦和脱粘；热膨胀失配/各向异性、纳米颗粒尺寸和界面玻璃层对烧结的影响；残余应力分布；以及分层。将粗粒度MD和有限元方法相结合的算法将在具有多台并行机、大容量存储设备和沉浸式交互式虚拟环境的元计算环境中进行多尺度模拟，该研究将对电子行业新的多层陶瓷集成电路技术产生重大影响。

EEC-0086508VashishtaThe goal of this project is to understand atomistic processes involved in the constrained sintering of multilayered ceramic films and the mechanical properties of the sintered systems using large-scale molecular dynamics simulations. Research will focus on 1) ceramic/ceramic interfaces involving, Si3N4, SiC, and Al2O3 with amorphous SiO2 interlayers; and 2) sintering in laminated multilayer films consisting of nanoparticles of these ceramics with glassy coating. The objectives are to investigate: structure, stresses, friction, and debonding at interfaces; effects of thermal-expansion mismatch/anisotropy, nanoparticle size, and interfacial glassy layers on sintering; residual stress distribution; and delamination. Algorithms will be designed to carry out multiscale simulations combining the coarse-grained MD and the finite element methods in a metacomputing environment with multiple parallel machines, mass storage devices, and immersive and interactive virtual environments on a Grid with high speed networks.The proposed research will have significant impact on new multilayer ceramic integrated circuit technologies in the electronic industry.