Does the embedded atom model have predictive power?

Potassium, rubidium, aluminum, iron, nickel, and tin embedded atom models (EAMs) have been used as examples to ascertain how well the properties of a metal are described by EAM potentials calculated from the shape of shock adiabats and/or static compression data (from a function of cold pressure). Verification of the EAM potential implies an evaluation of its predictive power and an analysis of the agreement with experiment both at 0 or 298 K and under shock compression. To obtain consistent results, all contributions of collectivized electrons to energy and pressure need to be taken into consideration, especially in transition metals. Taking account of or ignoring electronic contributions has little effect on the calculated melting lines of the models, self-diffusion coefficients, and viscosity. The shape of the melting line is sensitive to the behavior of the repulsive branch of the pair contribution to the EAM potential at small distances.

Keywords: embedded atom model (EAM), molecular dynamics method, embedding potential, electronic contributions, predictive power, tandem, static compression, shock compression
PACS: 02.70.−c, 64.30.−t, 64.70.D− (all)
DOI: 10.3367/UFNe.2020.01.038761
URL: https://ufn.ru/en/articles/2020/12/a/
Web of Science

000621721400001
Scopus

2-s2.0-85102640850
ADS NASA

2020PhyU...63.1161B
Citation: Belashchenko D K "Does the embedded atom model have predictive power?" Phys. Usp. 63 1161–1187 (2020)

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Received: 1st, November 2019, revised: 19th, January 2020, accepted: 23rd, January 2020

Оригинал: Белащенко Д К «Имеет ли модель погружённого атома предсказательную силу?» УФН 190 1233–1260 (2020); DOI: 10.3367/UFNr.2020.01.038761

References (131) Cited by (14) Similar articles (20) ↓

D.K. Belashchenko “Computer simulation of liquid metals” 56 1176–1216 (2013)
R.S. Berry, B.M. Smirnov “Modeling of configurational transitions in atomic systems” 56 973–998 (2013)
V.N. Ryzhov, E.E. Tareyeva et al “Complex phase diagrams of systems with isotropic potentials: results of computer simulations” 63 417–439 (2020)
V.N. Ryzhov, E.E. Tareyeva et al “Berezinskii—Kosterlitz—Thouless transition and two-dimensional melting” 60 857–885 (2017)
V.N. Mineev, A.I. Funtikov “Viscosity measurements on metal melts at high pressure and viscosity calculations for the earth’s core” 47 671–686 (2004)
R.S. Berry, B.M. Smirnov “Phase transitions in various kinds of clusters” 52 137–164 (2009)
V.V. Brazhkin, A.G. Lyapin “Universal viscosity growth in metallic melts at megabar pressures: the vitreous state of the Earth’s inner core” 43 493–508 (2000)
T.V. Tropin, Ju.W.P. Schmelzer, V.L. Aksenov “Modern aspects of the kinetic theory of glass transition” 59 42–66 (2016)
V.V. Brazhkin, A.G. Lyapin et al “Where is the supercritical fluid on the phase diagram?” 55 1061–1079 (2012)
B.M. Smirnov “Processes involving clusters and small particles in a buffer gas” 54 691–721 (2011)
V.E. Fortov, A.G. Khrapak et al “Dusty plasmas” 47 447–492 (2004)
A.I. Savvatimskiy, S.V. Onufriev, N.M. Aristova “Physical properties of refractory carbides of metals of groups IV and V of the Mendeleev periodic table during rapid heating by an electric current pulse” 65 597–616 (2022)
A.I. Savvatimskii, S.V. Onufriev “Investigation of the physical properties of carbon under high temperatures (experimental studies)” 63 1015–1036 (2020)
I.K. Gainullin “Resonant charge transfer during ion scattering on metallic surfaces” 63 888–906 (2020)
V.I. Shematovich, M.Ya. Marov “Escape of planetary atmospheres: physical processes and numerical models” 61 217–246 (2018)
B.A. Klumov “Universal structural properties of three-dimensional and two-dimensional melts” 66 288–311 (2023)
I.S. Lyubutin, A.G. Gavriliuk “Research on phase transformations in 3d-metal oxides at high and ultrahigh pressure: state of the art” 52 989–1017 (2009)
S.V. Dmitriev, E.A. Korznikova et al “Discrete breathers in crystals” 59 446–461 (2016)
B.M. Smirnov “Atomic structure and the resonant charge exchange process” 44 221–253 (2001)
A.A. Ishchenko, S.A. Aseev et al “Ultrafast electron diffraction and electron microscopy: present status and future prospects” 57 633–669 (2014)

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