| Full text | |
| Author(s): |
Cajahuaringa, Samuel
;
Antonelli, Alex
Total Authors: 2
|
| Document type: | Journal article |
| Source: | COMPUTATIONAL MATERIALS SCIENCE; v. 207, p. 10-pg., 2022-05-01. |
| Abstract | |
We present a guide to compute the phase-boundaries of classical systems using a dynamic Clausius-Clapeyron integration (dCCI) method within the LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) code. The advantage of the dCCI method is because it provides coexistence curves spanning a wide range of thermodynamic states using relatively short single non-equilibrium simulations. We describe the state-of-the-art of non-equilibrium free-energy methods that allow us to compute the Gibbs free-energy in a wide interval of pressure and/or temperature. We present the dCCI method in details, discuss its implementation in the LAMMPS package and make available source code, scripts, as well as auxiliary files. As an illustrative example, we determine the phase diagram of silicon in a range of pressures covering from 0 to 15 GPa and temperatures as low as 400 K up to the liquid phase, in order to obtain the phase boundaries and triple point between diamond, liquid and beta-Sn phases. (AU) | |
| FAPESP's process: | 13/08293-7 - CCES - Center for Computational Engineering and Sciences |
| Grantee: | Munir Salomao Skaf |
| Support Opportunities: | Research Grants - Research, Innovation and Dissemination Centers - RIDC |
| FAPESP's process: | 15/26434-2 - Study of the electronic, structural, and transport properties of materials for thermoelectric applications via ab initio calculations |
| Grantee: | Anderson Silva Chaves |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |
| FAPESP's process: | 17/26105-4 - Multi-user equipment approved in grant 2016/23891-6 high performace computational cluster |
| Grantee: | Alex Antonelli |
| Support Opportunities: | Multi-user Equipment Program |
| FAPESP's process: | 10/16970-0 - Computational modeling of condensed matter: a multiscale approach |
| Grantee: | Alex Antonelli |
| Support Opportunities: | Research Projects - Thematic Grants |
| FAPESP's process: | 16/23891-6 - Computer modeling of condensed matter |
| Grantee: | Alex Antonelli |
| Support Opportunities: | Research Projects - Thematic Grants |
| FAPESP's process: | 19/26088-8 - Study of doping effects in As2Se3 and As2S3 from first-principles calculations |
| Grantee: | Anderson Silva Chaves |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |
| FAPESP's process: | 21/03224-3 - High-performance computing and molecular dynamics |
| Grantee: | Oscar Samuel Cajahuaringa Macollunco |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |