Atomistic modeling of the properties of gold in the region of phase transitions of the first order

Mazhukin, V. I.; Koroleva, Olga Nikolaevna; Demin, Mikhail Mikhailovich; Aleksashkina, Anna Andreevna

doi:10.20948/mathmontis-2022-55-6

Cited by 1 publication

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References 39 publications

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“…Our value of dT m /dP at P = 0, 40 K/GPa, is in the middle of the range of lower-P experiments: 44.5 [25], 43 ± 2 [26], 42 [27], 42 [28], 41.8 [29], 41 [30], 36.5 ± 2.7 [31], 36.4 [32]. The vast majority of the theoretical melting curves of fcc-Cu have similar values for the initial slope; e.g., 50 [33], 39 [34,35], 38 [36], 37.75 [37], 36.7 [38,39]. Ref.…”

Section: Melting Curvesmentioning

confidence: 99%

Ab Initio Phase Diagram of Copper

2021

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Copper has been considered as a common pressure calibrant and equation of state (EOS) and shock wave (SW) standard, because of the abundance of its highly accurate EOS and SW data, and the assumption that Cu is a simple one-phase material that does not exhibit high pressure (P) or high temperature (T) polymorphism. However, in 2014, Bolesta and Fomin detected another solid phase in molecular dynamics simulations of the shock compression of Cu, and in 2017 published the phase diagram of Cu having two solid phases, the ambient face-centered cubic (fcc) and the high-PT body-centered cubic (bcc) ones. Very recently, bcc-Cu has been detected in SW experiments, and a more sophisticated phase diagram of Cu 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-Cu and bcc-Cu and obtain an equation for the fcc-bcc solid–solid phase transition boundary. We also obtain the thermal EOS of Cu, which is in agreement with experimental data and QMD simulations. We argue that, despite being a polymorphic rather than a simple one-phase material, copper remains a reliable pressure calibrant and EOS and SW standard.

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