碳化硼陶瓷动态力学行为与延展性增强机制的深度势能分子动力学研究进展

李君; 宋佳和; 季伟; 刘立胜

doi:10.11858/gywlxb.20251129

碳化硼陶瓷动态力学行为与延展性增强机制的深度势能分子动力学研究进展

doi: 10.11858/gywlxb.20251129

李君^{1, 2,},
宋佳和¹,
季伟²,
刘立胜^{1, 2}

1.
武汉理工大学新材料力学理论与应用湖北省重点实验室, 湖北武汉　430070
2.
武汉理工大学材料复合新技术全国重点实验室, 湖北武汉　430070

基金项目: 国家自然科学基金（U2441215，52494933）；湖北省自然科学基金（2024AFB220）；中央高校基本科研业务费专项资金（104972025KFYjc0084）

详细信息

作者简介:
李　君（1992－），女，博士，教授，主要从事先进材料变形行为与机理的多尺度研究. E-mail：jun_li@whut.edu.cn

中图分类号: O521.2; O347; O469
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出版历程
- 收稿日期: 2025-07-14
- 修回日期: 2025-08-15
- 网络出版日期: 2025-08-21
- 刊出日期: 2025-11-05

Dynamical Mechanical Behaviors and Enhanced Ductility Mechanisms of Boron Carbide Based on Deep Potential Molecular Dynamics Simulations

LI Jun^{1, 2
,},
SONG Jiahe¹,
JI Wei²,
LIU Lisheng^{1, 2}

1.
Hubei Key Laboratory of Theory and Application of Advanced Materials Mechanics, Wuhan University of Technology, Wuhan 430070, Hubei, China
2.
State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, Hubei, China

摘要

摘要: 碳化硼作为典型的轻质高强陶瓷材料，在国防军事和航空航天等领域具有广阔的应用前景。然而，在强冲击载荷下，碳化硼中极易出现由二十面体破坏引起的纳米级局部非晶带，造成灾难性剪切失效。由于碳化硼局部非晶带的形成显著依赖于其微观结构，分子动力学模拟成为揭示其微观结构演化过程和机理的关键手段。然而，受限于传统作用势精度不足、开发难度高等问题，传统分子动力学在模拟碳化硼等复杂材料体系上面临着巨大的挑战。近年来，机器学习方法的发展为作用势开发提供了新的研究范式。在众多机器学习势中，基于深度神经网络的深度势能（deep potential，DP）模型应用尤为广泛。该模型既能保持与第一性原理计算相当的精度，又具备与传统分子动力学相媲美的效率，因此，成为研究复杂材料体系的有效方法。为此，系统阐述了DP方法在碳化硼陶瓷研究中的应用。首先，概述了DP模型的理论框架、开发流程以及碳化硼DP模型的构建和验证；随后，通过深度势能分子动力学模拟揭示了碳化硼陶瓷的力学响应及局部非晶化机理，并进一步阐明了微合金化、化学计量比调控、晶界工程以及缺陷调控等策略对碳化硼延展性的增强机制；最后，展望了DP模型在碳化硼等复杂材料体系研究中的应用前景。
- 深度势能 /
- 分子动力学 /
- 碳化硼 /
- 动态力学行为 /
- 延展性增强机制
Abstract: Boron carbide, a typical lightweight and high-strength ceramic material, has broad application prospects in national defense, military, and aerospace. However, the nanoscale amorphous shear band, which mainly arises from the destruction of icosahedra, is easily formed in boron carbide under impact, thereby causing its catastrophic shear failure. Since the formation of amorphous shear band of boron carbide significantly depends on its microstructures, molecular dynamics simulations have become a key approach to reveal the microstructural evolutions and mechanisms. However, due to the insufficient accuracy of classical atomistic potentials, classical molecular dynamics simulations face significant challenges in simulating complex material systems, such as boron carbide. In recent years, the development of machine learning methods has provided a new research paradigm for the development of atomic potentials. Among numerous machine-learning atomistic potentials, the deep potential (DP) model, which is based on deep neural networks, is particularly widely applied. This DP model can not only maintain the accuracy comparable to that of ab initio simulations, but also exhibits the efficiency comparable to that of classical molecular dynamics simulations. Thus, the DP model has become an effective strategy to examine complex material systems. In the present study, we systematically examine the research of the DP method on boron carbide ceramics. Firstly, the theoretical framework, development process of the DP model, and the construction and validation of the DP model for boron carbide are summarized. Subsequently, the mechanical responses and the localized amorphization mechanisms of boron carbide are revealed using deep potential molecular dynamics simulations. Then, some strategies are proposed to enhance the ductility of boron carbide, including microalloying, stoichiometry regulation, grain boundary engineering, and defect control. Finally, the application prospects of the DP model in the research of complex material systems, such as boron carbide, are explored.
- deep potential /
- molecular dynamics simulation /
- boron carbide /
- dynamic mechanical behavior /
- enhanced ductility mechanism

HTML全文

图 1 (a) B₄C晶体结构，(b)～(d) 强冲击载荷下B₄C的局部剪切非晶带^[9]

Figure 1. (a) Crystal structure of B₄C; (b)–(d) formation of localized amorphous shear band in B₄C under impact^[9]

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图 2 DP模型开发和应用的基本流程

Figure 2. Training and application processes of the DP model

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图 3 基于DPMD模拟得到的B₄C在($01 \overline 1 $$ \overline 1 $)/($ \overline 1 101$)滑移系下的剪切变形过程^[87]

Figure 3. Structures of B₄C at different strains shearing along ($01 \overline 1 $$ \overline 1 $)/($ \overline 1 101$) slip system based on DPMD simulation^[87]

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图 4 (a) 基于DPMD模拟得到的B₄C的冲击Hugoniot曲线^[81]；(b) 基于DPMD模拟得到的不同冲击速度下B₄C的微观结构演化过程（采用原子应变进行着色）^[81]

Figure 4. (a) Shock Hugoniot curves of B₄C based on DPMD simulation^[81]; (b) microstructural evolution of B₄C under different shock velocities based on DPMD simulation (The atoms were color-coded by the atomic strain)^[81]

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图 5 基于DPMD模拟得到的B₁₂P₂在(111)/[$11 \overline 2 $]滑移系下的剪切变形行为^[52]

Figure 5. Shear deformation behaviors of B₁₂P₂ along the (111)/[$11 \overline 2 $] slip system based on DPMD simulation^[52]

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图 6 基于DPMD模拟得到的B₁₂P₂在(011)/[$2 \overline 1 $$ \overline 1 $]滑移系下的剪切变形行为^[52]

Figure 6. Shear deformation behaviors of B₁₂P₂ along the (011)/[$2 \overline 1 $$ \overline 1 $] slip system based on DPMD simulation^[52]

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图 7 (a) B₁₂-CAlC的晶体结构和电子局域函数（ELF），(b) 基于DPMD模拟得到的B₁₂-CAlC和B₄C在不同滑移系下的应力-应变曲线^[80]

Figure 7. (a) Crystal structure and the isosurface of electron localization function (ELF) of B₁₂-CAlC; (b) shear stress-strain relationships of B₁₂-CAlC and B₄C under various slip systems based on DPMD simulation^[80]

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图 8 在(011)/[$2 \overline 1 $$ \overline 1 $]剪切载荷下基于DPMD模拟得到的B₁₂-CAlC的应力-应变曲线及微观结构演化过程^[80]

Figure 8. Shear stress-strain relationship and the microstructural evolution of B₁₂-CAlC along the (011)/[$2 \overline 1 $$ \overline 1 $] slip system based on DPMD simulations^[80]

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图 9 实验表征得到的B₁₂-CAlC表面附近位错形核及滑移（g表示位错滑移面，b为位错的伯格斯矢量）^[91]

Figure 9. Dislocation nucleation and slip of B₁₂-CAlC near surface based on experimental observation ( g represents the slip plane of the dislocation, b represents the Burgers vector of the dislocation.)^[91]

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图 10 基于DPMD模拟得到的B₁₂-CAlC纳米柱在拉伸载荷下的应力-应变曲线和微观结构演化过程^[80]

Figure 10. Tensile stress-strain relationship and microstructural evolution of B₁₂-CAlC nanopillar based on DPMD simulation^[80]

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图 11 (a) 基于DPMD模拟得到的晶粒尺寸介于2～14 nm之间的纳米晶B₁₂-CAlC在剪切载荷下的应力-应变曲线^[53]，(b) 基于DPMD模拟得到的纳米晶B₁₂-CAlC的晶粒尺寸与剪切强度的关系^[53]

Figure 11. (a) Shear stress-strain relationships of nanocrystalline B₁₂-CAlC with the grain size ranging from 2 to 14 nm based on DPMD simulation^[53]; (b) relationship between grain size and shear strength of nanocrystalline B₁₂-CAlC based on DPMD simulation^[53]

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图 12 基于DPMD模拟得到的晶粒尺寸为10 nm的纳米晶B₁₂-CAlC在剪切载荷下的微观结构演化过程（采用原子应变进行着色子）^[53]

Figure 12. Microstructural evolution of nanocrystalline B₁₂-CAlC with the grain size of 10 nm under shear loading based on DPMD simulation (The atoms were color-coded by the atomic strain)^[53]

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图 13 基于DPMD模拟得到的纳米晶B₁₂-CAlC体系中晶粒A和B的微观结构演化^[53]

Figure 13. Microstructural evolution of grains A and B of nanocrystalline B₁₂-CAlC under shear loading based on DPMD simulation^[53]

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图 14 基于DPMD模拟得到的纳米孪晶B₄C在剪切载荷下的应力-应变曲线与微观结构演化^[79]

Figure 14. Shear stress-strain relationship and microstructural evolution of nanotwinned B₄C under shear loading based on DPMD simulation^[79]

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图 15 B₄C微纳米试样在拉伸载荷下的塑性变形^[31]

Figure 15. Plastic deformation of microfabricated B₄C specimens under tensile loading^[31]

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图 16 基于DPMD模拟得到的含空位B₄C在剪切载荷下的应力-应变曲线与微观结构演化^[31]

Figure 16. Shear stress-strain relationship and microstructural evolution of B₄C with chain vacancy based on DPMD simulations^[31]

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