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工程材料的组成原子来理解它们的行为。其想法是，由于材料是由原子组成的，我们应该能够根据这些原子之间相互作用的足够准确的模型来模拟任何材料的属性和行为。长期目标是能够使用计算机模拟的“虚拟实验室”设计和测试新材料，而不是昂贵而耗时的试验和错误试验。 原子模拟带来了巨大的挑战。首先，在典型的“工程”应用程序的规模上，任何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复杂的、对计算要求很高的量子物理定律的支配。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，这种模拟提供了为理解工程材料提供直接、准确的原子尺度输入的机会。 在这个研究项目中，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在材料科学中用途广泛，但我们将它们应用于三个具体问题：(1)金属的氢脆；(2)开发一种新的纳米复合材料，可能用于透明装甲；(3)使用中润滑剂降解的预测模型。 增进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，在核反应堆的关键部件中，氢脆是一种限制寿命的现象，因此，我们的理解有助于更安全、更有效的能源生产。更轻、更具防护性的透明装甲对保护我们的军事人员很重要。第三，我们的润滑油降解模型可能有助于为机器诊断提供更好的工具，从而减少加拿大工业中浪费的润滑油和昂贵设备的停机时间。 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，这将帮助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.