DMREF-A Combined Experiment and Simulation Approach to the Design of New Bulk Metallic Glasses

DMREF-A 新型大块金属玻璃设计的实验与模拟相结合的方法

• 批准号: 1332851
• 负责人: John Perepezko
• 金额: $ 155万
• 依托单位: University of Wisconsin-Madison
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2013
• 资助国家: 美国
• 起止时间: 2013-09-01 至 2018-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1332851&HistoricalAwards=false
• 关键词: DMREF; Combined; Experiment; Simulation; Approach

****Technical Abstract****This project supports development of a new, iterative alloy design methodology for bulk metallic glass (BMG) alloys that advances the objectives of the Materials Genome Initiative (MGI). This development requires a comprehensive approach, treating dynamics in the liquid, which are essential to the glass transition, and crystallization, which must be avoided to form a glass, on an equal footing, connected by the structure of the liquid and the glass. Achieving this goal requires the integration of experiments and simulations with tight feedback. The experiments include novel high-thermal-rate, high-throughput flash DSC to measure entire time-temperature-transformation curves and liquid fragility, and fluctuation electron microscopy (FEM) to measure new, otherwise inaccessible information about nanoscale structural order. Simulations include accelerated molecular dynamics to connect structure to liquid dynamics and crystallization along with the development and release of a new reverse structure determination software tool incorporating FEM data and ab initio Hamiltonians using genetic optimization and Bayesian statistics. The new methodology will be applied to develop new, bulkier Al-based metallic glasses, starting from the Al-Sm and Al-La systems, stabilized by minor alloying. A larger goal is to uncover fundamental new connections between composition, structure, atom dynamics, and crystallization; these will be used to create general, intuitive, cluster design rules to develop new BMGs.****Non-Technical Abstract****Bulk metallic glasses (BMGs) are alloys that can be cooled from the liquid without crystallization, resulting in a glassy, amorphous solid. Sufficiently stable BMGs can be processed like plastics if the temperature is held in the supercooled liquid region, resulting in net-shape, seamless forming of complicated shapes by blow molding and rapid fabrication of nanostructures across large areas by hard-mask imprinting. New applications include packaging, arterial stents, water purification, and miniature gears and springs. This project will develop a new methodology for discovering new BMG alloys using an iterative strategy of state-of-the-art experimental and computational tools that advances the objectives of the Materials Genome Initiative (MGI). The method requires the integration of experiments and simulations with tight feedback between the four investigators with complimentary expertise to provide new scientific insights. The novel integrated computational and experimental approach, combining structure up to the nanometer scale and the kinetics of both glass formation and crystallization, may be transformative in yielding a unique combination of tools and approaches that may lead to a general method to design new BMGs alloys for a variety of applications. This project supports the education of students and post-docs in combined experimental and computational materials research in a collaborative environment, and development of outreach materials and demonstrations for younger students and the general public.This award is funded by the Division of Materials Research (DMR) and the Division of Mathematical Sciences (DMS).

****技术摘要****该项目支持开发一种用于大块金属玻璃 (BMG) 合金的新的迭代合金设计方法，以推进材料基因组计划 (MGI) 的目标。这一发展需要一种综合方法，处理液体中的动力学（这对于玻璃化转变至关重要）和结晶（必须避免形成玻璃），在平等的基础上，通过液体和玻璃的结构连接起来。实现这一目标需要将实验和模拟与严格的反馈相结合。这些实验包括用于测量整个时间-温度-转变曲线和液体脆性的新型高热速率、高通量闪式 DSC，以及用于测量有关纳米级结构有序的新的、否则无法获得的信息的波动电子显微镜 (FEM)。模拟包括加速分子动力学，将结构与液体动力学和结晶联系起来，以及开发和发布新的反向结构确定软件工具，该工具结合了 FEM 数据和使用遗传优化和贝叶斯统计的从头算哈密顿量。新方法将用于开发新型、体积更大的铝基金属玻璃，从 Al-Sm 和 Al-La 系统开始，通过少量合金化来稳定。更大的目标是揭示成分、结构、原子动力学和结晶之间的基本新联系；这些将用于创建通用、直观的集群设计规则，以开发新的 BMG。****非技术摘要****大块金属玻璃 (BMG) 是一种合金，可以从液体中冷却而不结晶，从而形成玻璃状、无定形固体。如果温度保持在过冷液体区域，则足够稳定的 BMG 可以像塑料一样进行加工，从而通过吹塑成型实现复杂形状的净形状、无缝成型，并通过硬掩模压印在大面积上快速制造纳米结构。新应用包括包装、动脉支架、水净化以及微型齿轮和弹簧。该项目将开发一种新方法，使用最先进的实验和计算工具的迭代策略来发现新的 BMG 合金，从而推进材料基因组计划 (MGI) 的目标。该方法需要将实验和模拟结合起来，并在四名具有互补专业知识的研究人员之间提供紧密的反馈，以提供新的科学见解。这种新颖的综合计算和实验方法，结合了纳米级的结构以及玻璃形成和结晶的动力学，可能会产生变革性的工具和方法的独特组合，从而可能产生为各种应用设计新型 BMG 合金的通用方法。该项目支持在协作环境中对学生和博士后进行实验和计算材料研究相结合的教育，并为年轻学生和公众开发推广材料和演示。该奖项由材料研究部 (DMR) 和数学科学部 (DMS) 资助。

项目成果

Short-range order structure motifs learned from an atomistic model of a Zr50Cu45Al5 metallic glass

• DOI: 10.1016/j.actamat.2019.05.002
• 发表时间: 2019-01
• 期刊: Acta Materialia
• 影响因子: 9.4
• 作者: J. Maldonis;Arash Dehghan Banadaki;S. Patala;P. Voyles

StructOpt: A modular materials structure optimization suite incorporating experimental data and simulated energies

StructOpt：结合实验数据和模拟能量的模块化材料结构优化套件

• DOI: 10.1016/j.commatsci.2018.12.052
• 发表时间: 2019
• 期刊: Computational Materials Science
• 影响因子: 3.3
• 作者: Maldonis, Jason J.;Xu, Zhongnan;Song, Zhewen;Yu, Min;Mayeshiba, Tam;Morgan, Dane;Voyles, Paul M.
• 通讯作者: Voyles, Paul M.