DMREF/Collaborative Research: Accelerated Development of Next Generation of Ti Alloys by ICMSE Exploitation of Non-Conventional Transformation Pathways

该DMREF研究计划旨在制定综合计算材料科学与工程（ICMSE）方法，并因此开发工具，以加速开发最可能被传统的试错方法错过的新型合金。这项工作是材料基因组计划（MGI）和综合计算材料工程（ICME）计划下国家努力的一个组成部分。这些材料研发新方法和设计策略的成功实施将对新材料的工业开发和现有材料的优化产生深远的影响。提供这种适用于一类重要的广泛适用的结构材料的ICME工具，将对包括航空航天、运输和能源在内的广泛先进技术领域产生显著影响。由于未来的材料研发活动需要大幅缩短时间和成本周期，必须将计算材料研究与关键实验相结合，因此拟议的计划将直接为研究生做好准备，立即为ICMSE在工业中的成功做出贡献。此外，为材料开发研究人员提出的培训计划将加速新方法在工业中的实施，从而大大提高我们材料技术人员的效率。在教育推广方面，目前的DMREF计划鼓励不同种族背景的高中生进入科学和工程学科。本研究项目涉及复杂的计算模型的集成，在多个尺度，高度先进的材料表征技术，以及材料加工和性能评估的组合和加速方法。这种独特的耦合无疑将显著提高新结构材料的发现和发展水平。关于该计划所涉及的目标材料系统，即钛合金，重点是开发最近发现的非常规转化途径。因此，最近的理论和实验研究表明，通过这些非常规的转化途径，包括伪spinodal分解和前驱相分离，可以实现极其精细和均匀的α + β微结构，并显着改善其性能。利用综合计算材料科学与工程（ICMSE）方法，基于这些新的和有前途的转变机制的下一代钛合金的开发将加速。合金的开发将首次以计算建模为主导，通过涉及材料加工和最先进表征技术的新型组合方法的关键实验来获得机械信息和验证。重点是钛合金的结构应用在广泛的先进技术领域，包括航空航天，交通运输和能源（石化和核能）。结果将导致钛合金的微观结构模拟器，性能模拟器和合金设计模拟器。该计划的另一个令人兴奋的方面是，这种新方法的开发和应用有望导致合金设计的新科学。

Non-technical SummaryThis DMREF research program aims to formulate an integrated computational materials science and engineering (ICMSE) approach and, consequently develop tools, to accelerate the development of new types of alloys that most likely will have been missed by the traditional trial-and-error method. This effort is an integral part of the national efforts under the Materials Genome Initiative (MGI) and the Integrated Computational Materials Engineering (ICME) initiative. The successful implementation of these new methodologies and design strategy for materials R&D will have a profound impact on industrial exploitation of new materials and optimization of existing ones. The provision of such ICME tools, applicable to an important class of widely applicable structural materials, will have a marked impact on a broad range of advanced technological areas including aerospace, transportation and energy. Because future materials R&D activities, requiring substantially reduced time and cost cycles, must integrate computational materials research with critical experiments, the proposed program will directly prepare graduate students to immediately contribute to the success of ICMSE in industry. Additionally, the proposed training programs for researchers involved in materials development will accelerate the implementation of the new methodology in industry, resulting in very much increased effectiveness of our materials technologists. Regarding educational outreach, the present DMREF program encourages high school students with diverse ethnic backgrounds to enter science and engineering disciplines.Technical SummaryThis research program involves the integration of sophisticated computational models, at multiple scales, highly advanced materials characterization techniques, and combinatorial and accelerated methods for materials processing and property evaluation. Such a unique coupling will undoubtedly raise significantly the state-of-the-art in the discovery and development of new structural materials. Regarding the targeted material system involved in the proposed program, i.e. titanium alloys, the focus is on the exploitation of recently discovered non-conventional transformation pathways. Thus, recent theoretical and experimental investigations suggest possibilities of achieving extremely fine and uniform alpha+beta microstructures exhibiting substantially improved properties through these non-conventional transformation pathways including pseudo-spinodal decomposition and precursory phase separation. Using an integrated computational materials science and engineering (ICMSE) approach, the development of next generation of Ti alloys based on these new and promising transformation mechanisms will be accelerated. For the first time, alloy development will be led by computational modeling, mechanistically informed and validated by critical experiments involving novel combinatorial methods for materials processing and state-of-the-art characterization techniques. The focus is on Ti alloys for structural applications in a broad range of advanced technological areas including aerospace, transportation and energy (petrochemical and nuclear). The outcomes will lead to a microstructure simulator, a property simulator, and an alloy design simulator for titanium alloys. An additional exciting aspect of this program is that the development and application of this new methodology is expected to result in new science in alloy design.