刚度张量驱动的二维力学功能材料智能生成与性能验证

Stiffness tensor-guided intelligent design and performance validation of two-dimensional mechanical functional materials

  • 摘要: 面向柔性电子、微纳机电系统等新兴器件领域对高性能二维功能材料的需求,实现具有目标力学性能材料的快速发现仍面临巨大挑战。传统方法通常依赖高通量第一性原理计算对候选结构进行逐一筛选,存在计算成本高、设计效率低以及难以针对复杂力学响应进行定向调控等问题。针对二维材料力学性能由多分量弹性张量决定,而现有人工智能生成模型主要面向形成能、带隙等标量性质条件设计的问题,本文提出一种面向目标力学性能的二维功能材料智能设计方法,构建了刚度张量条件引导的晶体结构扩散生成模型(StiGen)。该模型基于MatterGen联合扩散框架,引入刚度张量嵌入模块,将9维Voigt刚度向量作为生成条件,并结合分类器自由引导策略(classifier-free guidance,CFG)实现推理阶段条件强度调控。在二维材料数据库C2DB上完成模型训练,并建立“结构生成-稳定性筛选-第一性原理验证”的智能设计流程。结果表明,刚度张量条件能够有效调控生成材料的力学响应,80个候选结构的第一性原理弹性计算显示,目标刚度分量与计算值之间均呈正相关,其中主刚度分量C11的Pearson相关系数为0.839,C22、C12和C66相关系数分别达到0.788、0.705和0.660。进一步的各向异性与剪切响应验证表明,该方法能够实现不同刚度分量的独立调控,保留标量模量无法表达的方向力学信息,实现对面内刚度方向性和剪切响应的调节。在512个生成结构中,稳定-唯一-新颖(stable-unique-novel,S.U.N.)结构占比达到40.8%,表明模型在实现目标力学调控的同时保持了良好的结构生成质量。本研究建立了从目标力学性能设定、人工智能结构生成到第一性原理验证的二维功能材料智能设计流程,为面向器件应用需求的新型力学功能材料发现提供了一种高效方法。

     

    Abstract: The rational design of two-dimensional (2D) functional materials with targeted mechanical properties remains a significant challenge for emerging device applications, including flexible electronics and micro/nano-electromechanical systems. Conventional high-throughput first-principles screening approaches suffer from high computational costs and limited capability for the inverse design of complex mechanical responses. Because the mechanical behavior of 2D materials is governed by multi-component elastic tensors, whereas existing AI-based generative models mainly rely on scalar property constraints, this work proposes a stiffness-tensor-guided design framework for 2D mechanical functional materials. A diffusion generative model, termed StiGen, is developed by incorporating a stiffness tensor embedding module into the MatterGen framework, using the nine-dimensional Voigt stiffness vector as the generation condition. A classifier-free guidance (CFG) strategy is further introduced to regulate the influence of mechanical targets during inference. Trained on the Computational 2D Materials Database (C2DB), StiGen enables an integrated workflow of crystal structure generation, thermodynamic stability screening, and first-principles elastic-constant validation. The generated structures exhibit controllable mechanical responses under different stiffness tensor conditions. First-principles elastic calculations of 80 candidates demonstrate strong consistency between target and calculated stiffness components, with Pearson correlation coefficients of 0.839, 0.788, 0.705, and 0.660 for C11, C22, C12, and C66, respectively. Further anisotropic and shear response analyses confirm that the model preserves tensorial mechanical information beyond scalar modulus descriptors, enabling component-level regulation of directional stiffness and shear behavior. Among 512 generated structures, 40.8% satisfy the stable-unique-novel (S. U. N.) criteria, indicating reliable structural diversity under targeted mechanical constraints. This work establishes a tensor-conditioned AI framework for the inverse design of mechanical functional materials, providing an effective strategy for discovering novel 2D materials for advanced device applications.

     

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