Efficient method to include nuclear quantum effects in the determination of phase boundaries.

Area of Science:

• Computational Physics
• Materials Science
• Quantum Mechanics

Background:

• Accurate calculation of phase boundaries is crucial for understanding material properties.
• Incorporating nuclear quantum effects is essential for precise phase boundary predictions.
• Previous methods often face limitations in efficiency and applicability.

Purpose of the Study:

• To develop an efficient methodology for calculating phase boundaries, including nuclear quantum effects.
• To apply this new method to determine the melting line of Neon (Ne) over a broad pressure range.
• To validate the methodology against experimental data and existing theoretical calculations.

Main Methods:

• Dynamical integration of the Clausius-Clapeyron equation.
• Utilizing efficient, non-equilibrium path integral simulations.
• Application to Neon (Ne) phase boundary calculations from 1 to 3366 bar.

Main Results:

• The developed methodology accurately predicts the melting line of Neon.
• Results show excellent agreement with experimental data and previous theoretical studies.
• The method demonstrates applicability to both solid and liquid phases, handling anharmonicities.

Conclusions:

• The novel simulation technique provides an efficient and accurate way to compute phase boundaries.
• This approach effectively captures nuclear quantum effects in phase transition calculations.
• The methodology offers a versatile tool for studying coexistence lines across wide temperature and pressure ranges.