虚拟缔合物被广泛用于描述和模拟具有强有序趋势的液相。然而，在大多数情况下，很少有证据被认为是同伙。本文采用从头计算分子动力学（AIMD）方法研究了Ba-Bi系液体的性质。发现在富Ba熔体中，Bi原子几乎完全被Ba原子包围。在AIMD模拟过程中，Bi中心配位多面体与Ba 5 Bi 3和Ba 4 Bi 3的晶体结构密切相关，寿命比其他多面体更长。此外，富Ba熔体中的这些双心多面体通过顶点、边、面和/或双锥共享而彼此连接，以形成中程有序（MRO）。在富Bi熔体中，Ba中心多面体也形成MRO，但它们的结构和组成都不同，寿命较短。AIMD研究的这些结果提供了证据，表明在Ba-Bi液体中存在强有序的Ba 4 Bi 3缔合物和弱有序的BaBi 3缔合物。预测的液相混合焓与文献中的CALPHAD模拟结果吻合较好。
英文摘要：
Fictive associates are widely used to describe and model liquid phases with strong ordering trends. However, little evidence is known about the assumed associates in most cases. In the present work, an ab initio molecular dynamics (AIMD) study is employed to investigate the characters of the Ba-Bi liquid, in which associates have been assumed in existing thermodynamic modeling. It is found that in the Ba rich melt, the Bi atoms are almost completely surrounded by Ba atoms. The Bi-centered coordination polyhedrons are strongly associated to crystalline structures of Ba5Bi3 and Ba4Bi3 with a longer lifetime than other polyhedrons during the AIMD simulations. In addition, these Bi-centered polyhedrons in Ba rich melt connect with each other through vertex, edge, face, and/or bipyramid sharing to form medium range orders (MRO). In the Bi rich melt, the Ba-centered polyhedrons also form MROs, but they are both structurally and compositionally diverse with a shorter lifetime. These findings from AIMD study provide evidences that there exist a strongly ordering Ba4Bi3 associate and a weakly ordering BaBi3 associate in the Ba-Bi liquid. The predicted enthalpy of mixing in the liquid agrees well with the results by the CALPHAD modeling in the literature.
Ab initio lattice dynamics simulations and inelastic neutron scattering spectra for studying phonons in BaFe2As2: Effect of structural phase transition, structural relaxation and magnetic ordering
Ab initio simulation of the first-order proton-ordering transition in water ice
Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences（中国科学院物理研究所）；School of Physics, Renmin University of China（中国人民大学物理学院）
本研究通过结合机器学习势能函数与冰规则保持的更新方法，实现了水冰中首次级质子有序转变的从头计算模拟，揭示了 83 K 处的转变特征并估计核量子效应将转变温度降至 72 K。
Ab initio calculation of the effective Coulomb interactions in MX2 (M=Ti, V, Cr, Mn, Fe, Co, Ni; X=S, Se, Te): intrinsic magnetic ordering and Mott insulating phase
Combined X-ray diffraction, electrical resistivity, and $ab$ $initio$ study of (TMTTF)$_2$PF$_6$ under pressure: implications to the unified phase diagram
通过联合 X 射线衍射、电阻率测量与从头计算，揭示了 (TMTTF)₂PF₆ 在压力下关联效应减弱、二聚化消失，并阐明了电荷与自旋有序的不同压力响应，为统一相图提供依据。
Formation of $\mathrm{L}1_2$-ordered $γ'$-$\mathrm{Ni}_3\mathrm{Al}$ precipitates in ternary Cu-Ni-Al alloys modelled using an ab initio concentration wave theory and atomistic simulations
H.H. Wills Physics Laboratory, University of Bristol（布里斯托大学）；Department of Physics, University of Warwick（华威大学物理系）；New Technologies Research Center, University of West Bohemia in Pilsen（比尔森西波希米亚大学新技术研究中心）
Phase stability of Fe from first-principles: atomistic spin dynamics coupled with ab initio molecular dynamics simulations and thermodynamic integration
