Ab initio phase diagram of silver
- 6 September 2021
- journal article
- research article
- Published by IOP Publishing in Journal of Physics: Condensed Matter
- Vol. 33 (48), 485901
- https://doi.org/10.1088/1361-648x/ac23fb
Abstract
Silver has been considered as one of the simple one-phase materials that do not exhibit high pressure or high temperature polymorphism. The solid phase of Ag at ambient conditions is face-centered cubic (fcc) one. However, very recently another solid phase of silver, body-centered cubic (bcc) one, was detected in shock-wave (SW) experiments, and a more sophisticated phase diagram of Ag with the two solid phases was published by Smirnov. In this work, using a suite of ab initio quantum molecular dynamics (QMD) simulations based on the Z methodology which combines both direct Z method for the simulation of melting curves and inverse Z method for the calculation of solid-solid phase boundaries, we refine the phase diagram of Smirnov. We calculate the melting curves of both fcc-Ag and bcc-Ag and obtain an equation for the fcc-bcc solid-solid phase transition boundary. We also obtain the thermal equation of state of Ag which is in agreement with experimental data and QMD simulations. We argue that, despite being a polymorphic rather than a simple one-phase material, silver can be considered as a SW standard.Keywords
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