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首页> 外文期刊>The Journal of Chemical Physics >Stability of LS and LS_2crystal structures in binary mixturesof hard and charged spheres
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Stability of LS and LS_2crystal structures in binary mixturesof hard and charged spheres

机译：硬球和带电球的二元混合物中LS和LS_2晶体结构的稳定性

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We study by computer simulations the stability of various crystal structures in a binary mixture oflarge and small spheres interacting either with a hard sphere or a screened-Coulomb potential. In thecase of hard-core systems, we consider structures that have atomic prototypes CrB, yCuTi, αIrV,HgBr_2,AuTe_Ag2Se and the Laves phases (MgCu_MgNi_andMgZn_2) as well a structure withspace group symmetry 74. By utilizing Monte Carlo simulations to calculate Gibbs free energies, wedetermine composition versus pressure and constant volume phase diagrams for diameter ratios ofq=0.74, 0.76, 0.8, 0.82, 0.84, and 0.85 for the small and large spheres. For diameter ratios 0.76≤q≤0.84, we find the Laves phases to be stable with respect the other crystal structures that weconsidered and the fluid mixture. By extrapolating to the thermodynamic limit, we show that theMgZn_2structure is the most stable one of Laves structures. We also calculate phase diagrams forequally and oppositely charged spheres for size ratio of 0.73 taking into consideration the Lavesphases and CsCl. In the case of equally charged spheres, we find a pocket of stable Laves phases,while in the case of oppositely charged spheres, Laves phases are found to be metastable withrespect to the CsCl and fluid phases
机译：我们通过计算机模拟研究了大球和小球与硬球或屏蔽库仑势相互作用的二元混合物中各种晶体结构的稳定性。在硬核系统中，我们考虑具有原子原型CrB，yCuTi，αIrV，HgBr_2，AuTe_Ag2Se和Laves相（MgCu_MgNi_和MgZn_2）的结构，以及具有空间群对称性74的结构。通过使用蒙特卡洛模拟来计算吉布斯自由能分别确定小球和大球的直径比q = 0.74、0.76、0.8、0.82、0.84和0.85的组成与压力和恒定体积相图。对于直径比0.76≤q≤0.84，我们发现Laves相相对于我们考虑的其他晶体结构和流体混合物而言是稳定的。通过外推至热力学极限，我们表明MgZn_2结构是Laves结构中最稳定的一种。我们还考虑了Lavesphases和CsCl，计算出大小比为0.73的带相等电荷和带相反电荷的球体的相图。在带相等电荷的球体中，我们找到了一堆稳定的Laves相，而在带相反电荷的球体中，发现Laves相对于CsCl和流体相是亚稳态的

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