Groh B, Dietrich S
Fachbereich Physik, Bergische Universität Wuppertal, D-42097 Wuppertal, Germany.
Phys Rev E Stat Nonlin Soft Matter Phys. 2001 Feb;63(2 Pt 1):021203. doi: 10.1103/PhysRevE.63.021203. Epub 2001 Jan 23.
We investigate the crystal structure of classical systems of spherical particles with an embedded point dipole at T=0. The ferroelectric ground state energy is calculated using generalizations of the Ewald summation technique. Due to the reduced symmetry compared to the nonpolar case the crystals are never strictly cubic. For the Stockmayer (i.e., Lennard-Jones plus dipolar) interaction three phases are found upon increasing the dipole moment: hexagonal, body-centered orthorhombic, and body-centered tetragonal. An even richer phase diagram arises for dipolar soft spheres with a purely repulsive inverse power law potential approximately r(-n). A crossover between qualitatively different sequences of phases occurs near the exponent n=12. The results are applicable to electro- and magnetorheological fluids. In addition to the exact ground state analysis we study freezing of the Stockmayer fluid by density-functional theory.
我们研究了在T = 0时具有嵌入点偶极子的球形粒子经典系统的晶体结构。利用埃瓦尔德求和技术的推广来计算铁电基态能量。由于与非极性情况相比对称性降低,晶体从不严格呈立方结构。对于斯托克迈耶(即 Lennard-Jones 加偶极)相互作用,随着偶极矩增加会发现三个相:六方相、体心正交相和体心四方相。对于具有近似r(-n)的纯排斥反幂律势的偶极软球,会出现更丰富的相图。在指数n = 12附近发生了性质不同的相序列之间的交叉。这些结果适用于电流变和磁流变流体。除了精确的基态分析,我们还通过密度泛函理论研究了斯托克迈耶流体的冻结。