3 years ago

An effective way to determine the melting curve

Kazuhiro Fuchizaki, Kazuma Okamoto

A new ‘two-phase’ simulation method with which to accurately predict the melting curve is proposed. The method requires, as a starting configuration, generating a two-phase coexistence state by employing a suitable ensemble. Examining a change in volume ratio of the two phases upon varying temperature (pressure) under a fixed pressure (temperature) allows us to determine the phase transition point. The Clausius–Clapeyron relationship can then be implemented as a guide to predict the nearby phase transition point. The method was applied to determine the solid–liquid phase boundary of the modified Lennard–Jones system. A better accuracy, as that achieved by the non-equilibrium relaxation method (Asano Y, Fuchizaki K. J Phys Soc Jpn. 2017;86:025001), was obtained but with much less computational cost.

Publisher URL: http://www.tandfonline.com/doi/full/10.1080/08927022.2017.1387657

DOI: 10.1080/08927022.2017.1387657

You might also like
Discover & Discuss Important Research

Keeping up-to-date with research can feel impossible, with papers being published faster than you'll ever be able to read them. That's where Researcher comes in: we're simplifying discovery and making important discussions happen. With over 19,000 sources, including peer-reviewed journals, preprints, blogs, universities, podcasts and Live events across 10 research areas, you'll never miss what's important to you. It's like social media, but better. Oh, and we should mention - it's free.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.