Cote Danielle L, Sousa Bryer C, Champagne Jr Victor K, Sisson Jr Richard D
Materials Science and Engineering Program, Department of Mechanical Engineering, Worcester Polytechnic Institute, 100 Institute Road, Worcester, MA 01609, USA.
U.S. Army Research Laboratory, Aberdeen Proving Ground, Adelphi, MD 21005-5201, USA.
Materials (Basel). 2020 Dec 16;13(24):5747. doi: 10.3390/ma13245747.
Design-driven materials engineering is gaining wider acceptance with the advancement and refinement of commercially available thermodynamic software as well as enhanced computing power. Computationally designed materials are a significant improvement over the more common and resource-intensive experimental approach to materials design by way of trial and error. While not entirely eliminating experimental methods for alloy design, thermodynamic and kinetic models provide accurate predictions of phases within a given alloy, which enables material properties to be calculated. Accordingly, the present paper introduces a new technique that offers a systematic method of material design by way of utilizing commercial computational software, which has been termed the elemental impact factor. In turn, the present manuscript considers Al 6061 as a proof-of-concept metallic alloy system for elemental impact factor substantiation. Effects of chemical composition on resultant equilibrium and metastable material phases as well as properties can be efficiently assessed with the elemental impact factor framework for metallurgical materials design. Desired phases or properties may be produced by adding elements with a positive elemental impact factor, while deleterious phases or undesired properties may be reduced by adding elements with a negative elemental impact factor. Therefore, the elemental impact factor methodology was presented and then demonstrated herein with examples that showcase the technique's potential applications and utility for integrated structure-processing-property-performance analysis.
随着商用热力学软件的进步与完善以及计算能力的增强，设计驱动的材料工程正获得更广泛的认可。通过试错法进行材料设计的传统实验方法较为常见且资源消耗大，相比之下，计算设计的材料有显著改进。热力学和动力学模型虽不能完全摒弃合金设计的实验方法，但能准确预测给定合金中的相，进而计算材料性能。因此，本文介绍了一种新技术，即利用商业计算软件提供系统的材料设计方法，该方法被称为元素影响因子。本文将Al 6061作为验证元素影响因子的概念验证金属合金体系。利用元素影响因子框架进行冶金材料设计，可有效评估化学成分对最终平衡和亚稳材料相以及性能的影响。通过添加具有正元素影响因子的元素可生成所需的相或性能，而添加具有负元素影响因子的元素则可减少有害相或不良性能。因此，本文提出了元素影响因子方法，并通过实例展示了该技术在综合结构 - 加工 - 性能 - 性能分析中的潜在应用和实用性。
