KDI: Multi-scale Simulation Including Chemical Reactivity in Materials Behavior Through Integrated Computational Hierarchies

9980015 Bartlett这是KDI计划中的一个奖项，由DMR、CHE和DMII管理。 这个提议的目的是描述在真实的材料中严重依赖于化学的现象。 这些现象包括亚临界裂纹扩展、固体中的疲劳、半导体和光学元件的化学机械抛光以及位错蚀刻。这些效应是由于材料表面的高应变和化学反应性的协同作用而发生的。 这种过程的模拟需要开发一种方法，提供一个可靠的描述化学反应性（包括溶剂和污染物）和机械应变断裂。 这些研究必须在一个大的粒子系综上进行，同时考虑到单个原子与机械和化学平衡的大偏差。 量子化学、表面电子结构和力学的系综模拟必须同时结合起来。 已经组建了一个跨学科小组来解决这个问题。该项目包括三个方面：（1）建立将分子和扩展体系电子态的第一性原理量子力学计算、分子和团簇动力学的大尺度系综计算以及高应变宏观结构的动力学计算结合起来的计算方法;（2）将这些化学敏感材料的多尺度模拟与关键实验数据相结合，以及（3）开发和实施管理大型组件之间的信息流的软件技术，完全不同的计算机程序，而无需显著的“动手”操作。开发的计算工具将被应用到几个原型系统：SiO2的脆性断裂加剧的影响，溶剂，化学抛光的表面，和位错发射在硅。耦合的化学过程和机械过程的理论描述，发生在较大的长度尺度上的中心目标，将由一个团队，跨越四所大学，六个部门，和两家公司，集中在佛罗里达大学的量子理论项目。 该团队包括从量子力学尺度到连续描述的所有计算尺度的专家。%这是KDI计划中的一个奖项，由DMR、CHE和DMII管理。拟议的工作构成了一个新的计算挑战。 PI试图将不同的模拟方法（每种方法都能够描述化学和机械过程）耦合到一个计算工具中，该工具将攻击同时发生重要化学和机械过程的问题。 所开发的模拟技术将应用于化学溶剂存在下的断裂失效和材料的化学抛光。*

9980015BartlettThis is an award in the KDI initiative that is managed by DMR, CHE, and DMII. The objective of this proposal is to describe phenomena that are critically dependent upon chemistry in real materials. Such phenomena include subcritical crack propagation, fatigue in solids, chemical-mechanical polishing of semiconductors and optical components, and dislocation etchings. These effects occur because of the synergistic action of high strain and chemical reactivity on material surfaces. Simulation of such processes requires the development of a methodology that provides a reliable description of both chemical reactivity (including solvents and contaminants) and mechanical strain to fracture. These studies must be done on a large ensemble of particles while accounting for large departures of individual atoms from mechanical and chemical equilibrium. Quantum chemistry, surface electronic structure, and ensemble simulations of mechanics must be integrated simultaneously. An interdisciplinary team has been assembled to work on this problem. The project has three elements: (1) construct computational methods that integrate first-principles quantum mechanical calculations of electronic states of molecules and extended systems, large scale ensemble calculations for the dynamics of molecules and clusters, and dynamical calculations of highly strained macroscopic structures; (2) combine these mult-scale simulations of chemically sensitive materials with critical experimental data, and (3) develop and implement software technologies that manage information flow among assemblies of large, disparate computer programs without significant 'hands-on' manipulation. Developed computational tools will be applied to several prototypical systems: the brittle fracture of SiO2 exacerbated by the influence of solvents, chemical polishing of surfaces, and dislocations emitted in silicon. The central objective of coupling theoretical descriptions of chemical processes and mechanical processes that occur on larger length scales, will be carried out by a team that spans four universities, six departments, and two companies, centered at the Quantum Theory Project of the University of Florida. The team includes experts in all computational scales from the quantum mechanical scale to continuum descriptions. %%%This is an award in the KDI initiative that is managed by DMR, CHE, and DMII. The proposed work constitutes a new computational challenge. The PIs seek to couple different simulation methodologies, each able to describe chemical and mechanical processes, into a computational tool that will attack problems in which important chemical and mechanical processes occur concurrently. The developed simulation technique will be applied to the fracture failure in the presence of chemical solvents and to the chemical polishing of materials.***