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中国物理学会期刊

Au-Cu合金的形成能数据集构建与团簇展开建模

CSTR:32037.14.aps.75.20260377

Construction of formation energy dataset and cluster expansion for Au-Cu alloys

CSTR:32037.14.aps.75.20260377
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  • 针对Au-Cu体系的团簇展开(CE)建模, 采用基于双屏蔽库仑修正(DSCC)方法自洽评估U, J值的PBE+UDSCC修正Cu-3d轨道与Au-5d轨道能级位置, 构建了实空间CE建模所需的训练数据集. 进一步计算了Au与Cu单组元在不同晶向下的外延应变能, 构建了Au-Cu体系组分应变能训练数据集. 在此基础上, 建立了包含长程修正项的完整CE模型, 有效分离了长程弹性应变效应与短程化学相互作用, 相比单纯的实空间CE模型, 拟合精度与凸包线的预测精度均得到提升. 本文数据集可在https://www.doi.org/10.57760/sciencedb.j00213.00207中访问获取.

    This study presents a dataset construction method for the cluster expansion (CE) of Au-Cu alloys. To construct the formation energy training dataset, the PBE+U DSCC method is employed to correct the energy levels of the Cu-3d and Au-5d orbitals, where the U and J parameters are self-consistently evaluated using the doubly screened Coulomb correction (DSCC) method. This improves the calculation accuracy of the formation energy for the Au-Cu alloys to allow the prediction of three experimentally observed stable compounds, namely Cu3Au, CuAu, and CuAu3. To construct the constituent strain energy training dataset, we use the PBE+U DSCC method to calculate the epitaxial strain energies of pure Au and Cu along different crystallographic orientations, thereby fitting the constituent strain energy of Au-Cu alloys. Based on these two datasets, a CE model corrected by constituent strain energy is established, in which the long-range elastic strain effect arising from the significant atomic size mismatch is separated from the short-range chemical interactions. Compared with the pure real-space CE model, both the fitting accuracy and the prediction accuracy of the convex hull are improved. The datasets presented in this paper are openly available at https://www.doi.org/10.57760/sciencedb.j00213.00207.

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