摘要
探索物质力学性能极限是科学研究的前沿,发掘极限力学性能物质(材料或结构)可为国防军工等尖端领域发展提供物资基础.然而,杨氏模量、抗拉强度等力学性能的理论极限未知,引发长期以来悬而未决的争议与迷茫,诸如是否存在比金刚石更刚、更硬的物质?人类是否已经接近材料力学性能的边界?化学元素相互组合可形成无穷物质,仅已知物质结构就多达数百万种且数目仍在快速增长,从中发掘出性能突破现有纪录的物质挑战巨大.知识与数据交互驱动的研究范式源远流长、历久弥新,是发展和革新力学理论的宝典.近年来,在新型知识与数据交互驱动下,研究人员发展了更高效能的物质性能预报理论,确定了若干力学性能的理论极限,设计制备出若干性能接近于理论极限的物质.本文回顾梳理了相关领域的研究现状,探讨了相关领域的发展趋势及其面临的机遇与挑战.
Abstract
Bounds on the mechanical properties provide fundamental guidelines for finding materials or structures with extreme mechanical performance.However,the bounds on some important mechanical properties,such as Young's modulus and tensile strength,remain unknown,while the search for target extreme materials from infinite potential materials of element combinations across the periodic table is chal-lenging.It has long been questioned:have we approached the bounds on these mechanical properties?Is there a material that is stiffer or harder than diamond?To determine the bounds on the mechanical proper-ties and find materials or structures with extreme mechanical performance,the key is to understand and quantify the structure-property relationship.Over the past decades,many attempts and achievements have been made to model the structure-property relationship,such as empirical/semiempirical formulas,first-principles calculations,machine learning,but these approaches often suffer from limitations in terms of ac-curacy,efficiency,universality,or interpretability.With the accumulation of knowledge and data,knowl-edge and data-driven understanding and modeling of structure-property relationships have shown immense potential.Recent studies within the knowledge and data-driven framework have led to the development of powerful theories for structure-property relationships.Based on these structure-property relationships,material properties can be predicted from structures,and conversely,structures can be designed for target material properties.Consequently,the bounds on some important mechanical properties have been deter-mined,and numerous materials or structures with mechanical properties close to the theoretical bounds have been designed and fabricated.Our work provides an overview of the recent progress in these explora-tions of bounds on mechanical properties.First,we present the advances in knowledge and data-driven ap-proaches for understanding and modeling structure-property relationships.Then,we review the deter-mined bounds on mechanical properties and discovered materials or structures with extreme mechanical performance based on the knowledge and data-driven approaches.Finally,we discuss the challenges,op-portunities,and some future directions in this field.
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