通过机器学习潜力加速PrNi_xCo_1-xO_3-δ的热和化学膨胀的原子模拟

科学领域:

• 材料科学 材料科学 材料科学
• 计算化学的计算化学
• 电化学 电化学 电化学

背景情况:

• 质子陶电化学电池 (PCEC) 在涉及高蒸汽度和高温的操作条件下容易发生显著的晶格扩张.
• 这些扩张,特别是在电极和固态电解质中,可能会损害PCEC的长期稳定性和性能.
• 了解驱动这些体积变化的基本机制对于设计更强大的PCEC材料至关重要.

研究的目的:

• 使用先进的计算方法阐明导质子PrNi_xCo_1-xO_3-δ (PNC) 格子的体积膨胀.
• 为了研究氧空缺 ($V O · · ${\mathrm{V}}_{\mathrm{O}}^\mathrm{cdot\cdot}}}$) 和质子吸收 (OH Omi ${\mathrm{OH}}_{\mathrm{O}}^{\mathrm{cdot\cdot}} ${\mathrm{OH}}_{\mathrm{O}}^{\mathrm{cdot\cdot}}) 的影响,在NiCo 的变频率上进行了扩张.为了将Ni/Co占用与热和化学膨胀贡献及其对界面稳定性的影响相关联.主要方法:使用新开发的机器学习潜力 (MLP) 进行了Phonon计算.这项研究分析了PrNixCo1-xO3-δ中的晶格扩张,其作用是氧空缺和质子合并的联合作用.系统地调查了不同Ni/Co占用率对热和化学膨胀的影响.主要成果:Ni/Co占用明显影响热和化学膨胀;Co占用与热膨胀有关,而Ni占用与化学膨胀有关.与原始PNC材料相比,氧气空缺和质子吸收都会增加热膨胀.温度升高会对水化诱导的化学扩张产生负面影响,而高Ni占用率会导致严重的化学扩张,可能会损害界面稳定性.结论:提高PCEC电化学性能的策略可能会对电极-电解质界面稳定性产生负面影响,特别是在高Ni占用时,由于显著的化学扩张.缓解丰富的PNC材料中的化学扩张对于改善PCEC的界面稳定性至关重要.基于机器学习的原子间潜力所采用的计算语音计算方法预计将对未来的PCEC开发做出重大贡献.关键词:这是PNC PNC.质子导电矿是一种导电矿.格子扩张的格子扩张.机器学习潜在的机器学习潜力语音计算 语音计算更多相关视频05:37Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy MinimizationPublished on: August 22, 20258411:29Novel 3D/VR Interactive Environment for MD Simulations, Visualization and AnalysisPublished on: December 18, 201412.0KSee all related videos相关概念视频01:27Thermal expansion and Thermal stress: Problem Solving1.3KSan Francisco's Golden Gate Bridge is exposed to temperatures ranging from -15 °C to 40 °C. At its coldest, the main span of the bridge is 1275 m long. Assuming that the bridge is made entirely of steel, what is the change in its length between these temperatures?To solve the problem, first, identify the known and unknown quantities. The initial length (L) of the bridge is 1275 m, the coefficient of linear expansion (α) for steel is 12 x 10-6/°C, and the change in...1.3K01:16Thermal Sigmatropic Reactions: Overview2.2KSigmatropic rearrangements are a class of pericyclic reactions in which a σ bond migrates from one part of a π system to another. These are intramolecular rearrangements where the total number of σ and π bonds remain unchanged.Sigmatropic shifts are classified based on an order term [i, j ], where i and j indicate the number of atoms across which each end of the σ bond migrates. Below are examples of a [3,3] sigmatropic shift in...2.2K01:22Thermal Expansion4.7KThe expansion of alcohol in a thermometer is one of many commonly encountered examples of thermal expansion, which is the change in size or volume of a given system as its temperature changes. The most visible example is the expansion of hot air. When air is heated, it expands and becomes less dense than the surrounding air, which then exerts an upward force on the hot air to, for example, make steam and smoke rise, and hot air balloons float. The same behavior happens in all liquids and gases,...4.7K01:26Thermodynamic Potentials979Thermodynamic potentials are state functions that are extremely useful in analyzing a thermodynamic system. They have dimensions of energy. The four important thermodynamic potentials are internal energy, enthalpy, Helmholtz free energy, and Gibbs free energy. These thermodynamic potentials can be expressed using two of the following variables: pressure, volume, temperature, and entropy. These two variables are expressed as the rate of change of the thermodynamic potential with respect to other...97901:10Thermodynamics: Chemical Potential and Activity1.2KThe effective concentration of a species in a solution can be expressed precisely in terms of its activity. Activity considers the effect of electrolytes present in the vicinity of the species of interest and depends on the ionic strength of the solution. The activity of a species is expressed as the product of molar concentration and the activity coefficient of the species.The thermodynamic equilibrium constant is more accurately defined in terms of activity rather than concentration.1.2K01:19Thermal Strain2.4KThermal strain is a concept that arises when we consider how temperature changes affect structures. Unlike the conventional assumption that structures remain constant under load, real-world scenarios often involve temperature fluctuations that can significantly impact these structures. Consider a homogeneous rod with a uniform cross-section resting freely on a flat horizontal surface. If the rod's temperature increases, the rod elongates. This elongation is proportional to the temperature...2.4K$