MRI: Acquisition of a High Performance Beowulf Cluster Computer for Materials Modeling

该提案要求拨款建造一台中型并行集群计算机，以研究材料科学和力学中出现的各种计算密集型问题。一个特别感兴趣的问题是位错系统的中尺度动力学的计算，以及它们与连续塑性变形的关系。另一个问题，是目前工作的重点是估计局部弹性性质的均方位移数据从一个大的并行分子动力学代码。其他正在进行的努力，将受益于这个设施是溶质扩散到裂纹尖端的模拟使用动力学蒙特卡罗技术和掺杂剂后的高强度ceramics.Computational抗蠕变性的影响在利哈伊大学的计算材料建模是一个跨学科的enterprise涉及研究人员在几个盟军部门。许多正在进行的工作集中在更好地了解各种结构特征如何影响材料的机械性能在很宽的范围内的长度和时间尺度。事实上，Lehigh正在进行的研究项目已经开始取得重大进展，例如，在我们对陶瓷氧化物高温蠕变行为的理解方面，在连接介观尺度和连续介质的塑性本构关系的发展方面，在局部应力和弹性常数的量化方面，以及在对具有偏析杂质的材料的断裂行为的描述方面。该提案要求获得一个相对较大的Beowulf计算集群，这将使我们能够在计算材料建模的研究计划中取得重大飞跃

This proposal requests funds for a medium- sized parallel cluster computer to investigatevarious computationally intensive problems arising in materials science and mechanics. Aparticular problem of interest is the computation of the mesoscale dynamics of systems ofdislocations, and their relation to continuum plastic deformation. Another problem that is thefocus of current work is the estimation of local elastic properties using mean square displacementdata from a large parallel molecular dynamics code. Other ongoing efforts that will benefit fromthis facility are the simulation of solute diffusion to a crack tip using kinetic Monte Carlotechniques and the effect of dopants upon the creep resistance of high strength ceramics.Computational materials modeling at Lehigh University is an interdisciplinary enterpriseinvolving researchers in several allied departments. Much of the ongoing work is focused onobtaining a better understanding of how various structural features affect the mechanicalproperties of materials over a wide range of length and time scales. Indeed, research projectsongoing at Lehigh have begun to produce significant advances, for example, in ourunderstanding of the high-temperature creep behavior of ceramic oxides, in the development ofconstitutive relations for plasticity that link the mesoscale and the continuum, in thequantification of local stresses and elastic constants, and in the description of fracture behavior inmaterials with segregating impurities. This proposal requests funds to acquire a relatively largeBeowulf computing cluster that will enable us to make significant leaps in our research programin computational materials modeling