Negative thermal expansion in single-component systems with isotropic interactions

Understand

We have devised an isotropic interaction potential that gives rise to negative thermal expansion (NTE) behavior in equilibrium many-particle systems in both two and three dimensions over a wide temperature and pressure range (including zero pressure).

• An optimization procedure is used in order to find a potential that yields a strong NTE effect.
• A key feature of the potential that gives rise to this behavior is the softened interior of its basin of attraction.
• Although such anomalous behavior is well known in material systems with directional interactions (e.g., zirconium tungstate), to our knowledge this is the first time that NTE behavior has been established to occur in single-component many-particle systems for isotropic interactions.