Formation of the smectic-B crystal from a simple monatomic liquid

Area of Science:

• Condensed matter physics
• Materials science
• Computational chemistry

Background:

• Smectic-B crystalline phase (Cry-B) is typically observed in systems with anisotropic molecules.
• Understanding the formation of ordered phases from simple interactions is crucial for materials design.

Purpose of the Study:

• To investigate the possibility of forming the smectic-B crystalline phase (Cry-B) using isotropic interparticle potentials.
• To explore the structural characteristics and formation mechanism of Cry-B from a spherically symmetric potential.

Main Methods:

• Molecular dynamics simulations were employed to model a system of identical particles.
• Isochoric cooling was applied to a system with a specific number density and pair potential design.
• Analysis included diffraction patterns and real-space structure inspection.

Main Results:

• A smectic-B crystalline phase (Cry-B) was successfully formed from isotropic interactions.
• The phase transition occurred via a first-order transition from an isotropic liquid upon cooling.
• The resulting Cry-B structure exhibited ABC-type axial layer stacking, consistent with elongated particles (aspect ratio 1.8).

Conclusions:

• Isotropic interparticle potentials can indeed lead to the formation of smectic phases like Cry-B.
• This finding broadens the scope for creating smectic phases in both computational simulations and experimental colloidal systems.
• The study highlights the potential for designing ordered materials using simpler, spherically symmetric interactions.