Computation and Simulation of High-Pressure Properties of Complex Materials: A Brief Review on the Methods Based on First-Principles
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摘要: 对基于第一性原理量子力学计算与模拟在复杂材料体系高压性质研究中的应用进行了简要回顾与综述，重点介绍了在合金、含缺陷材料以及电子强关联材料等复杂体系研究中的部分应用，并讨论了将量子力学原理与基于集团展开法、格子气模型、准模拟退火等物理模型相结合而发展出的一系列计算方法的优势与不足。本文所涵盖的内容仅仅是第一性原理计算方法从简单体系向复杂体系发展中的一小部分，但都具有一定的代表性，希望对发展更先进高效的具有预测能力的多尺度方法提供有益的参考。Abstract: This work briefly summarizes and reviewes the first-principles quantum mechanics calculations and simulations on the high-pressure properties of complex materials. We emphasized the applications in alloys and intermetallic compounds, materials with defects and strongly correlated electron systems. A series of methods, including cluster expansion method, lattice gas model, and quasi-annealing simulation approach, have been developed by combing quantum mechanics calculations with the statistical mechanics principles. Their pros and cons are discussed. The contents covered in this review are just a small portion of the first-principles methods that are evolving to tackle the complex systems. But they are of representative, and a retrospect of them might be helpful for developing better methods with high efficiency and good predictability for multiple-scale simulations.
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Key words:
- first-principles method /
- complex system /
- high pressure /
- quantum mechanics /
- density functional theory
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图 1 基于FCC和BCC晶格的Ni-Al合金第一性原理压缩曲线（a）以及Ni-Al合金有序相的计算压缩曲线、实验测量[38]和混合物模型结果[41]（b）
Figure 1. The first-principle calculated compression curves of Ni-Al alloys based on FCC and BCC lattices (a); The calculated compression curves of ordered phases of NiAl alloys, the experimental measurements[38] and the results of the mixture model[41] (b)
图 2 FCC晶格上的四面体展开和四面体-八面体展开集团示意图
Figure 2. Tetrahedron expansion and tetrahedron-octahedron expansion clusters on FCC lattice
图 3 理论预测的Ni3Al中有序-无序相变导致的冲击绝热线跃变
Figure 3. Theoretically predicted Hugoniot kink caused by ordered-disordered phase transition in Ni3Al
图 4 30 GPa压力下Ni-Al合金的定压热容随组分和温度的变化[61]（a）；UO2中点缺陷导致的热胀系数
${\alpha}$ 和压缩系数$ {\chi}$ 随标准化学比偏离的“W”形变化[64]（b）Figure 4. The constant pressure heat capacity of Ni-Al alloy varies with composition and temperature at 30 GPa[61] (a); the "W" shape curve of the thermal expansion coefficient
${\alpha}$ and compression coefficient$ {\chi}$ caused by point defect in UO2 as a function of the deviation from the stoichiometry[64] (b) -
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