探测熵稳定过渡金属氧化物的弹性各向同性：从多晶材料实验估算单晶弹性常数
Probing Elastic Isotropy in Entropy Stabilized Transition Metal Oxides: Experimental Estimation of Single Crystal Elastic Constants from Polycrystalline Materials
AI总结：
本研究提出从多晶材料仅用两个衍射弹性常数估算单晶弹性常数的新方法，经镍验证后应用于[(MgNiCoCuZn)O]熵稳定氧化物，测得C11=219 GPa、C12=116 GPa、C44=51 GPa，为开发精确原子间势提供关键实验数据。
摘要：
单晶弹性常数（SECs）对于理解材料变形、验证原子间势以及实现关键材料模拟至关重要。熵稳定氧化物展现出引人入胜的特性，凸显了确定精确SECs以建立可靠原子间势并通过模拟释放其全部潜力的必要性。本研究提出了一种从多晶材料估算SECs的创新方法，仅需两个衍射弹性常数和立方对称晶体的各向同性弹性常数。使用相纯镍进行验证，结果与现有文献值吻合良好，C12值的最大偏差为11.5%。将该方法扩展到[(MgNiCoCuZn)O]，计算得到的SECs为：C11为219 GPa，C12为116 GPa，C44为51 GPa。与文献中DFT计算报道值的比较显示，使用Voigt-Reuss-Hill平均计算的体积模量和剪切模量存在显著差异，偏差范围从25%到59%。为理解这一差异，我们进行了DFT计算并深入考察了影响这些值的因素。本研究不仅引入了一种简单可靠的SEC估算方法，还提供了[(MgNiCoCuZn)O]熵稳定氧化物在环境条件下的精确实验SEC值，这对于未来研究中开发准确的原子间势至关重要。
英文摘要：
Single Crystal Elastic Constants (SECs) are pivotal for understanding material deformation, validating interatomic potentials, and enabling crucial material simulations. The entropy stabilized oxide showcases intriguing properties, underscoring the necessity for the determination of precise SECs to establish reliable interatomic potential and unlock its full potential using simulations. This study presents an innovative methodology for estimating SECs from polycrystalline materials, requiring only two diffraction elastic constants and isotropic elastic constants for crystals with cubic symmetry. Validation using phase-pure nickel demonstrated good agreement with existing literature values, with a maximum 11.5% deviation for $C_{12}$ values. Extending the methodology to [(MgNiCoCuZn)O], SECs were calculated: 219 GPa for $C_{11}$, 116 GPa for $C_{12}$, and 51 GPa for $C_{44}$. Comparison with literature-reported values from DFT calculations revealed a significant divergence, ranging from 25% to 59% in the bulk and shear modulus calculated using the Voigt-Reuss-Hill average. To comprehend this disparity, we conducted DFT calculations and thoroughly examined the factors influencing these values. This study not only introduces a straightforward and dependable SEC estimation methodology but also provides precise experimental SEC values for [(MgNiCoCuZn)O] entropy stabilized oxides at ambient conditions, crucial for developing accurate interatomic potentials in future research.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
