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Opportunities for computational science in materials science

机译：材料科学中的计算科学机会

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Major computational challenges exist in the area of materials science. Examples include understanding processes far from equilibrium and the theory of nanostructured materials. The first topic includes the evolution of microstructure, fracture, friction and biological function. Being able to predict and control the microstructure developed during processing, for example, is critical to the determination of the properties of a system. This involves understanding the role of processing conditions in the nucleation and growth of the metastable phases involved in the microstructure selection. An understanding of this starting from an atomistic description poses a major challenge in computational science. One aspect of this involves determining the free energy landscape, including metastable and unstable states, for real systems which are typically quite complex. Even "simple systems" such as those described by Lennard-Jones potential are not yet well understood.
机译：在材料科学领域存在主要的计算挑战。例子包括了解远非平衡的过程和纳米结构材料的理论。第一个主题包括微观结构，断裂，摩擦和生物学功能的演变。例如，能够预测和控制在加工过程中形成的微观结构对于确定系统的性能至关重要。这涉及到了解加工条件在微观结构选择中所涉及的亚稳相的形核和生长中的作用。从原子描述开始对此的理解对计算科学提出了重大挑战。一方面涉及确定通常非常复杂的真实系统的自由能态，包括亚稳态和不稳定状态。甚至诸如Lennard-Jones势能所描述的那些“简单系统”也尚未被很好地理解。

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