From nano-mechanics to materials design: using first principles data to engineer high-performance materials and systems.

我们的研究重点是试图通过模拟其组成原子来理解工程材料的行为。 这个想法是，由于材料是由原子组成的，我们应该能够从这些原子之间相互作用的足够精确的模型中模拟任何材料的性质和行为。 长期目标是利用计算机模拟的“虚拟实验室”设计和测试新材料的能力，而不是昂贵和耗时的试验和错误的实验。 * 原子模拟提出了巨大的挑战。 第一个是，在任何一个典型的“工程”应用规模的系统中，都有大量的原子。 第二个挑战是，原子之间的相互作用受到量子物理学复杂和计算要求高的定律的控制。 然而，通过仔细选择要研究的原子系统，并将这些见解与其他建模技术相结合，这种模拟提供了直接，准确，原子尺度输入的机会，以了解工程材料。在这项研究计划中，我们将开发计算机模拟工具来应对这些挑战。 虽然我们开发的工具是通用的，广泛适用于材料科学，我们将它们应用于三个具体的问题：（1）金属的氢脆，（2）一种新的纳米复合材料的开发与透明装甲的潜在用途，和（3）在服务中的润滑剂降解的预测模型。 ** 提高我们对这三个具体问题的理解有可能改善加拿大人的生活。 例如，氢脆是核反应堆关键部件的寿命限制现象，因此我们的理解可以有助于更安全，更有效的能源生产。 更轻、更具保护性的透明装甲对于保护我们的军事人员非常重要。 第三，我们的润滑剂降解模型可能有助于更好的工具，机器诊断，允许更少的浪费润滑剂和更少的停机时间，在加拿大的工业昂贵的设备。 * 这项研究的更广泛、更长期的影响是为“虚拟实验室”开发多功能工具，这将有助于加拿大和世界各地的未来研究人员开发创新材料，以获得更好的性能。 **

Our research focuses on trying to understand the behaviour of engineering materials using simulations of their constituent atoms. The idea is that since materials are made of atoms, we should be able to model any material properties and behaviour from a sufficiently accurate model of the interactions between those atoms. The long-term goal is the ability to design and test new materials using the ``virtual laboratory'' of computer simulation, instead of the costly and time-consuming trial and error of experiments. ******Atomistic simulations present enormous challenges. The first is that there are a lot of atoms in any system on the scale of a typical “engineering” application. The second challenge is that the interactions between atoms are governed by the complex and computationally demanding laws of quantum physics. However, by carefully choosing systems of atoms to study, and by combining these insights with other modeling techniques, such simulations offer the opportunity to provide direct, accurate, atomic-scale input to understanding engineering materials.******In this research program, we will develop computer-simulation tools that address these challenges. While the tools we develop are versatile and broadly applicable in materials science, we apply them to three specific problems: (1) hydrogen embrittlement of metals, (2) The development of a new nanocomposite with potential use in transparent armor, and (3) a predictive model of the degradation of lubricants in service. ******Improving our understanding of these three specific problems has the potential to improve the lives of Canadians. For example, hydrogen embrittlement is a life-limiting phenomenon in critical parts of nuclear reactors, and as such our understanding can contribute to safer, more efficient energy production. Transparent armor that is lighter and more protective is important for the protection of our military personnel. Thirdly, our model of lubricant degradation may contribute to better tools for machine diagnostics, allowing for less wasted lubricant and less down-time of expensive equipment in Canadian industries. ******The broader, longer term impact of this research is the development of versatile tools for the "virtual laboratory", which will help future researchers, in Canada and around the world, to develop innovative materials for better performance. **