First Principle Study on the Influence Mechanism of Impurity Gas O2 on the Adsorption Properties of Alloy ZrCo北大核心CSCD

The adsorption behavior of impurity gases on the surface of alloy ZrCo has an important influence on its hydrogen storage performance. The adsorption behavior of O2 on the ZrCo(110) surface was investigated with the first principles based on the pseudopotential plane wave method. The results of adsorption energy and charge analysis show that, the most stable geometry configuration was B3 (the Zr—Co bridge site) where the adsorption energy was –8.124 eV. The analysis of the density of states and the differential charge density show that, the adsorption behavior of O2 on the ZrCo(110) surface is a strong chemical adsorption, where the oxygen-oxygen bond breaks. The essence of bonding between atom O and the ZrCo(110) surface atom is that the electron orbit of atom O overlaps with the electron orbit of the surface atom, i.e. the 2s and 2p orbital electrons of atom O overlapped with the 4p and 4d orbital electrons of atom Zr and the 3d orbital electrons of atom Co on the surface. The research results make senses in revealing the poisoning mechanism of alloy ZrCo in impurity gases. © 2023 Editorial Office of Applied Mathematics and Mechanics. All rights reserved.     

延性金属层裂自由面速度曲线特征多尺度模拟研究

以延性金属钽为研究对象,对钽在平板撞击下的层裂行为进行了多尺度下的数值模拟研究,从微观视角对自由面速度曲线上的典型特征进行了新的解读。在宏观尺度,对比分析了光滑粒子流体动力学法（smootfied particle hydrodynamics, SPH）与Lagrange网格法以及几种本构模型的模拟结果及其适用性。通过与实验数据的对比表明,Steinberg-Cochran-Guinan本构模型在层裂模拟中与实验数据吻合较好,通过改变加载条件获得了不同应变率下的自由面速度曲线,分析了不同应变率下的自由面速度曲线中的典型特征。在微观尺度,采用分子动力学方法获得层裂区域内损伤演化情况,揭示了宏观尺度自由面速度曲线典型特征所蕴含的物理内涵。分析表明,层裂表现为材料内部微孔洞形核、长大和聚集的损伤演化过程,自由面速度曲线上的典型特征与层裂区域的损伤演化过程存在密切关联。Pullback信号是层裂区域内微孔洞形核的宏观表征;自由面速度曲线的下降幅值在一定程度上反映了微孔洞的形核条件,由此计算得到的层裂强度实际上是微孔洞的形核强度。此外,Pullback信号后的速度回跳速率反映了微损伤演化的速率。     

钽靶板在冲击下层裂过程的数值模拟

对平面冲击加载下延性金属钽的层裂行为开展了数值模拟研究。利用AUTODYN软件中的Lagrange与SPH求解模块,考察了3种本构模型Johnson-Cook、Steinberg-Cochran-Guinan与Zerilli-Armstrong的模拟结果,结合实验数据对模拟结果进行了验证;在此基础上,通过改变撞击速度与飞片厚度,获得了不同应变率下的自由面速度曲线,分析了不同应变率下的层裂特性。结果表明:在2.31×10⁴~5.40×10⁴s^?1应变率范围内,SPH求解器结合Steinberg-Cochran-Guinan本构模型的结果与实验数据具有较好的一致性;金属钽的层裂强度随拉伸应变率的增加而增大,在对数坐标系下近似呈线性关系;不同层裂强度计算方法得到的结果差异可达8%;随着拉伸应变率的增加,自由面速度回跳速率随之增长。最后,对自由面速度曲线中的特征参量的物理意义进行了解读。