逆转如何与复杂氧化物中破坏性倾向有关
Vancho Kocevski1, Ghanshyam Pilania1, Blas P Uberuaga1
1Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA. blas@lanl.gov.
Physical chemistry chemical physics : PCCP
|October 4, 2023
概括
复杂的氧化物 复杂的氧化物
科学领域:
- 材料科学 材料科学 材料科学
- 固态化学 固态化学
- 晶体学 晶体学是指结晶学.
背景情况:
- 复杂的氧化物具有不同的功能,这是由它们可调的化学和结构所驱动的.
- 阴离子排序显著影响复杂氧化物的功能性质.
- 了解阴离子干扰对于材料的发现和优化至关重要.
研究的目的:
- 建立一个可靠的指标来预测复杂氧化物中阴离子破坏性倾向.
- 为了将结构逆转能量与不同物质家族的阴离子扰乱趋势相关联.
- 为了能够快速选复杂的氧化物,用于依赖于离子顺序的应用.
主要方法:
- 计算材料科学方法.
- 计算反转晶体结构所需的能量 (在子格子中交换离子).
- 分析矿,火化和螺旋结构中的破坏趋势.
主要成果:
- 在能量逆转结构和阳离子对混乱的倾向之间发现了强烈的相关性.
- 这种能量指标有质地预测了矿,火矿和螺旋矿的破坏性趋势.
- 该指标在几个具体情况下被证明是定量的,验证了其预测能力.
结论:
- 结构逆转能量作为评估复杂氧化物中阴离子扰乱的快速和强大的指标.
- 这一发现促进了新型复杂氧化物材料的快速选,这些材料具有所需的依赖于阴离子排序的功能.
- 开辟了加速发现功能复杂氧化物材料的新途径.
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