评估r2SCAN元GGA对3d,4d和5d过渡金属的结构参数,凝聚能,机械模量和热物理性质的功能性
Haoliang Liu1, Xue Bai2, Jinliang Ning3
1State Key Laboratory of Electrical Insulation and Power Equipment, School of Electrical Engineering, Xi'an Jiaotong University, Xi'an 710049, China.
The Journal of chemical physics
|January 8, 2024
概括
修订的规范化强制约束和适当规范 (r2SCAN) 密度函数准确预测过渡金属的热物理性质. 这种方法为高通量材料发现提供了可靠的方法.
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
- 凝聚物质物理学 凝聚物质物理学
背景情况:
- 准确预测材料特性对于技术进步至关重要.
- 密度函数理论 (DFT) 是材料建模的一个强大的工具.
- 半语言密度函数提供了精度和计算成本之间的平衡.
研究的目的:
- 评估各种半局密度函数的性能,以预测过渡金属的特性.
- 为了比较局部密度近似 (LDA),Perdew-Burke-Ernzerhof (PBE),PBEsol和修订的规范化强制约束和适当规范 (r2SCAN) 函数的准确性.
- 为了确定最可靠的功能计算热物理性质在准和近似 (QHA).
主要方法:
- 密度函数的比较评价:LDA,PBE,PBEsol和r2SCAN. 这三种函数的比较.
- 计算平衡细胞体积,凝聚能和机械模块的计算.
- 热物理性质的确定:德拜温度和热膨胀系数.
- 准和近似 (QHA) 的应用.
主要成果:
- 对于结构性,机械性和热物理性质,PBEsol和r2SCAN的准确性相似.
- 在计算凝聚力的能量方面,PBE和r2SCAN的表现优于LDA和PBEsol.
- r2SCAN在3d,4d和5d过渡金属的所有评估性质上表现出均衡的表现.
- 准和近似 (QHA) 与r2SCAN相结合,使可靠的预测成为可能.
结论:
- r2SCAN密度函数是一种非常准确和有效的方法,用于预测过渡金属的热物理性质.
- r2SCAN被推作为一种工作马方法,用于过渡金属化合物和合金的高通量选.
- 这项研究验证了用于材料发现的先进半语言函数的使用.
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