高合金选化物矿矿的高合金选
Christopher P Muzzillo1, Cristian V Ciobanu2, David T Moore1
1National Renewable Energy Laboratory, Golden, CO, USA. christopher.muzzillo@nrel.gov.
Materials horizons
|May 20, 2024
概括
在化矿 (HP) 中使用计算方法选了新的高合金 (HEAs). 一种新的方法预测了合金的稳定性,为未来的应用确定了有希望的材料.
科学领域:
- 材料科学 材料科学 材料科学
- 固态化学 固态化学
- 计算材料科学科学 计算材料科学
背景情况:
- 高合金 (HEA) 正在扩展到金属系统之外.
- 化烯 (HP) 需要在光伏应用中提高稳定性.
- 庞大的潜在HP合金数量需要有效的选方法.
研究的目的:
- 开发和应用新的计算方法来选高化矿 (HEAHP).
- 为了确定在光伏中潜在使用的稳定的HEAHP组合物.
主要方法:
- 计算一个大集等等极型HP合金的配置.
- 使用单元细胞体积变化系数 (UCV) 来估计度的 delta-lattice 参数方法的调整.
- 基于稳定与UCV的合金选.
主要成果:
- 成功选了10^6等等 HP 合金.
- 引入UCV作为可靠的参数来预测非立方晶体中的HP可混性.
- 确定了大约10^2个有前途的HEAHP候选人.
结论:
- 开发的计算方法是有效的选复杂的HEAHP.
- 已确定的HEAHP候选者显示了在光伏设备中提高稳定性的潜力.
- 这项工作为加速发现新型功能材料铺平了道路.
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