Multimillion Atom Molecular-Dynamics Simulations of Ceramic Materials on Parallel Computers

9711903卡利亚和Vashishta这些高级PI的是众所周知的领导者在多粒子（涉及超过百万粒子）模拟的关键材料属性。 他们也是教育创新的先驱，通过引进和成功管理双学位课程，博士。物理学硕士和计算机科学硕士。 这项赠款，在EPSCOR州的一所大学，是他们的研究计划的更新。 具体来说，它包括三个焦点：（1）残余应力，裂纹的形核和生长和分层在Al/AlO_3和Al/SiC界面;（2）结构-力学性能的关系和动力学的固结和断裂的纳米陶瓷复合材料和（3）应力和应变作为密度，化学计量和金属和半导体陶瓷涂层的厚度的函数。 这两位资深合作者形成了EPSCOR状态，显然已经成为关键材料特性的大规模并行多粒子原子模拟新领域的领导者。 在最先进的计算资源的支持下，他们正在研究金属和半导体上陶瓷和陶瓷涂层的生长和机械性能的细节。 他们也在研究材料断裂时裂纹尖端前沿的特征性增长。 ***

9711903 Kalia and Vashishta These senior PI's are well known as leaders in multi- particle (involving more than million particles) simulations of critical material properties. They are also pioneers in educational innovation by introducing and successfully managing a dual degree program with a Ph.D. in Physics and an MS in Computer Science. This grant, to a university in an EPSCOR state, is a renewal of their research program. Specifically, it contains three foci: (1) Residual stresses, nucleation and growth of cracks and delamination at Al/AlO3 and Al/SiC interfaces; (2) The structure-mechanical properties relationship and dynamics of consolidation and fracture in nanophase ceramic composites and (3) Stresses and strains a as function of density, stoichiometry and thickness of ceramic coatings on metals and semiconductors. %%% The two senior collaborators form an EPSCOR state have clearly emerged as leaders in the new field of massively parallel, multi-particle atomistic simulation of critical material properties. Supported by state of the art computing resources, they are studying the details of growth and mechanical properties of ceramics and ceramic coatings on metals and semiconductors. They are also studying the characteristic growth of a crack-tip front in fracture of materials. ***