Reconciling simulated melting and ground-state properties of metals with a modified embedded-atom method potential

Area of Science:

• Materials Science
• Computational Physics
• Condensed Matter Physics

Background:

• Classical molecular dynamics simulations often struggle to accurately predict both melting properties and ground-state characteristics of metals.
• Embedded-atom method-type potentials require refinement to reconcile these distinct physical phenomena.

Purpose of the Study:

• To develop and validate a modified embedded-atom method-type potential for classical molecular dynamics.
• To accurately simulate both melting temperatures and ground-state properties of various metals.

Main Methods:

• A modified embedded-atom method-type potential was developed, incorporating long-range interatomic interactions.
• The modified potential was tested on titanium, magnesium, gold, and platinum using classical molecular dynamics.
• The Lindemann criterion was used to define modifications to interatomic interactions beyond equilibrium distances.

Main Results:

• Simulations using the modified potential accurately predicted melting temperatures for titanium, magnesium, gold, and platinum.
• Ground-state properties of these metals were also quantitatively reproduced.
• Accounting for long-range interactions was shown to be crucial for accurate melting point assessment.

Conclusions:

• The modified many-body potential successfully reconciles simulated melting and ground-state properties of metals.
• This approach offers a general applicability to various metals and other systems undergoing phase transitions.
• The method enhances the reliability of molecular dynamics simulations in materials science.