FRG: Multiscale Simulation of Atomistic Processes in Nanostructured Materials

0085344 kalia该奖项支持路易斯安那州立大学的一个重点研究小组在计算材料方面的研究和教育。该基金由材料研究部和高级计算基础设施与研究部联合支持，是凝聚态物理、材料科学和计算机科学的融合。该研究的目的是了解不同材料之间的键合如何在原子水平上决定结构和宏观性能，如附着力、摩擦、刚度和断裂韧性。研究将集中在：(1)陶瓷复合材料（在Si3N4基体中涂有二氧化硅的SiC纤维和涂有LaPO4涂层的氧化铝纤维的氧化铝基体）；(2)金属/陶瓷界面（Al/SiC和Ti/TiO2）和钝化金属纳米颗粒的纳米结构复合材料；(3)这些材料的氧化、断裂和纳米压痕。这些应用需要一种能够描述几十年长度尺度的物理和机械过程的方法。基于密度泛函理论的量子力学（QM）模拟将在原子键形成或断裂的区域进行；分子动力学（MD）模拟将在QM区域周围的非线性区域进行；在远离工艺区域的区域，将使用含有QM或MD计算本构输入的有限元（FE）方法。QM， MD和FE方案将与基于控制理论的方法相结合。算法将被设计用于在元计算环境中执行这些混合QM/MD/FE模拟，该环境具有多个并行机器、大容量存储设备以及具有高速网络的网格上的沉浸式和交互式虚拟环境。该研究将在材料模拟并发计算实验室进行，该实验室拥有创新教育活动的记录，包括计算机科学和物理学的联合硕士/博士课程。计算机科学和应用物理学的联合硕士学位正在努力中。此外，一门基于网络的计算物理课程正在路易斯安那州立大学和荷兰代尔夫特理工大学同时教授。作为这笔赠款的一部分，将设立一个讲习班，指导和招收少数民族学生。该奖项支持路易斯安那州立大学的一个重点研究小组进行计算材料的研究和教育。该基金由材料研究部和高级计算基础设施与研究部联合支持，是凝聚态物理、材料科学和计算机科学的融合。该研究的目的是了解不同材料之间的键合如何在原子水平上决定结构和宏观性能，如附着力、摩擦、刚度和断裂韧性。该研究将在材料模拟并发计算实验室进行，该实验室拥有创新教育活动的记录，包括计算机科学和物理学的联合硕士/博士课程。计算机科学和应用物理学的联合硕士学位正在努力中。此外，一门基于网络的计算物理课程正在路易斯安那州立大学和荷兰代尔夫特理工大学同时教授。作为赠款的一部分，将设立一个讲习班，指导和招收少数民族学生

0085344KaliaThis award supports a Focused Research Group at Louisiana State University for research and education on computational materials. The grant is jointly supported by the Division of Materials Research and the Division for Advanced Computational Infrastructure and Research and is a blend of condensed matter physics, materials science and computer science. The objective of the research is to understand how the bonding between dissimilar materials at the atomic level determines structure and macroscopic properties such as adhesion, friction, stiffness, and fracture toughness. The research will focus on: (1) ceramic composites (SiC fibers coated with silica in a Si3N4 matrix and aluminum oxide matrix containing aluminum oxide fibers coated with LaPO4); (2) metal/ceramic interfaces (Al/SiC and Ti/TiO2) and nanostructured composites of passivated metallic nanoparticles; and (3) oxidation, fracture and nanoindentation in these materials.These applications require a methodology that can describe physical and mechanical processes over several decades of length scales. Quantum mechanical (QM) simulations based on the density functional theory will be preformed in regions where atomic bonds are formed or broken; molecular dynamics (MD) simulations will be carried out in nonlinear regions surrounding the QM region; and the finite-element (FE) approach with constitutive input from QM or MD calculations will be used in regions far away from the process zones. The QM, MD, and FE schemes will be integrated with an approach based on control theory. Algorithms will be designed to carry out these hybrid QM/MD/FE simulations 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 Concurrent Computing Laboratory for Materials Simulation, where the research will be performed, has a record of innovative educational activities including a joint MS/PhD program in computer science and physics. Efforts are underway for a joint masters degree in computer science and applied physics. In addition, a web-based computational physics course is being taught simultaneously at LSU and the Delft University of Technology in The Netherlands. As part of this grant, a workshop will be established to mentor and recruit minority students.%%%This award supports a Focused Research Group at Louisiana State University for research and education on computational materials. The grant is jointly supported by the Division of Materials Research and the Division for Advanced Computational Infrastructure and Research and is a blend of condensed matter physics, materials science and computer science. The objective of the research is to understand how the bonding between dissimilar materials at the atomic level determines structure and macroscopic properties such as adhesion, friction, stiffness, and fracture toughness. The Concurrent Computing Laboratory for Materials Simulation, where the research will be performed, has a record of innovative educational activities including a joint MS/PhD program in computer science and physics. Efforts are underway for a joint masters degree in computer science and applied physics. In addition, a web-based computational physics course is being taught simultaneously at LSU and the Delft University of Technology in The Netherlands. As part of this grant, a workshop will be established to mentor and recruit minority students.***