在高压和高温下,ZrO2和HfO2多态的相位关系,导热性和弹性特性
Dinara N Sagatova1,2, Nursultan E Sagatov2,3, Pavel N Gavryushkin2,3
1Nikolaev Institute of Inorganic Chemistry, Novosibirsk, Russian Federation. sagatovadn@igm.nsc.ru.
Physical chemistry chemical physics : PCCP
|November 30, 2023
概括
本研究使用密度函数理论为ZrO2和HfO2提供了第一个P-T相图. 它详细介绍了这些重要的陶材料的高压相变和特性.
科学领域:
- 材料科学 材料科学 材料科学
- 固态物理 固态物理
- 计算化学计算化学
背景情况:
- 二氧化 (ZrO2) 和二氧化 (HfO2) 是具有不同应用的关键陶材料.
- 在极端条件下了解它们的相位行为对于先进的材料设计至关重要.
- 之前的研究对高压,高温相位图的数据有限.
研究的目的:
- 计算ZrO2和HfO2的P-T相图,用于广泛的压力 (0-150 GPa) 和温度 (0-2500 K) 范围.
- 识别和描述ZrO2和HfO2.2的高压多态变化的序列.
- 计算和比较各种ZrO2和HfO2多态的导热率和弹性特性.
主要方法:
- 利用密度函数理论 (DFT) 结合在准和的近似中使用格子动力学.
- 对于相变的压力-温度 (P-T) 条件的计算.
- 预测的多态体的确定的导热率和弹性特性.
主要成果:
- 为ZrO2和HfO2生成了第一个全面的P-T相图.
- 确定了两种化合物的特定压力诱导相位过渡:P21/c → Pbca → Pnma → P6̄2m.
- 在低温下报告的ZrO2 (7.6,13.4,143 GPa) 和HfO2 (9,16,126 GPa) 的过渡压力.
- 对于ZrO2和HfO2.2,观察到高温转化为P42/nmc结构的ZrO2和HfO2.
- 计算的导热率和弹性性能与现有数据进行了比较.
结论:
- 该研究提供了对高压和高温下ZrO2和HfO2相稳定性的详细了解.
- 这些发现对于预测极端环境中的材料行为以及设计新的高性能陶至关重要.
- 计算的特性为实验验证和进一步的理论研究提供了有价值的基准.
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