Molecular dynamics simulation of shock-wave loading of copper and titanium

Bolesta, A. V.; Фомин, В. М.

doi:10.1063/1.5007446

Cited by 7 publications

(6 citation statements)

References 12 publications

(27 reference statements)

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“…We note that our triple-point P-T coordinates are in excellent agreement with those from Ref. [16]: (80, 3490).…”

Section: Melting Curvessupporting

confidence: 88%

“…Specifically, we calculated equations of state of both fcc and bcc, their melting curves using ab initio quantum molecular dynamics (QMD) simulations implemented with VASP (Vienna Ab initio Simulation Package), and estimated the P-T location of the fcc-bcc solid-solid phase transition boundary. Our theoretical results appear to be in excellent agreement with all the available relevant experimental data as well as the theoretical calculations of Bolesta and Fomin [16] and Smirnov [18].…”

Section: Introductionsupporting

confidence: 86%

“…Now we can estimate the bcc-fcc entropy difference at the triple point: with the above values of V 1 , V 2 and T 12 , it follows from (6) that S 2 − S 1 = 0.127 ± 0.006 k B in good agreement with 0.12 k B of Ref. [16].…”

Section: Theoretical Estimate Of the Initial Slopesupporting

confidence: 80%

“…To the best of our knowledge, bcc-Cu was consistently studied for the first time by Bolesta and Fomin using classical molecular dynamics (CMD) code LAMMPS [16]. They simulated the shock-wave loading of fcc-Cu and observed a transition to bcc at P above ∼80 GPa and the corresponding T above ∼2000 K. Then, they calculated the phase diagram of Cu by considering both structures, and found out that bcc-Cu becomes thermodynamically stable at high-PT conditions; specifically, the fcc-bcc-liquid triple point is at (P, T) = (80 GPa, 3490 K), and the entropy difference between the two solid structures at the triple point is ∆s ≡ s bcc − s fcc = 0.12 k B [16]. Furthermore, Bolesta and Fomin were the first to detect the appearance of bcc-Cu above 100 GPa and 2000 K in molecular dynamic simulations of the shock compression of copper [17].…”

Section: Introductionmentioning

confidence: 99%

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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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“…We note that our triple-point P-T coordinates are in excellent agreement with those from Ref. [16]: (80, 3490).…”

Section: Melting Curvessupporting

confidence: 88%

Section: Introductionsupporting

confidence: 86%

Section: Theoretical Estimate Of the Initial Slopesupporting

confidence: 80%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Ab Initio Phase Diagram of Copper

2021

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“…Cu precipitates with bcc structure were experimentally observed in iron and steels [51,52]. The possibility of fcc-to-body centered phase transformation under shock loading of Cu single crystal was also demonstrated using computer simulations [53,54]. In one theoretical study [55], ab initio calculations based on the cluster expansion method were performed to demonstrate that the bcc phase of Fe 1−x Cu x solid solutions with >50 at.% Cu has a negative shear modulus and is therefore mechanically unstable.…”

Section: Quasi-bcc Copper Phasementioning

confidence: 99%

Effect of Cold-Sintering Parameters on Structure, Density, and Topology of Fe–Cu Nanocomposites

et al. 2020

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The design of advanced nanostructured materials with predetermined physical properties requires knowledge of the relationship between these properties and the internal structure of the material at the nanoscale, as well as the dependence of the internal structure on the production (synthesis) parameters. This work is the first report of computer-aided analysis of high pressure consolidation (cold sintering) of bimetallic nanoparticles of two immiscible (Fe and Cu) metals using the embedded atom method (EAM). A detailed study of the effect of cold sintering parameters on the internal structure and properties of bulk Fe–Cu nanocomposites was conducted within the limitations of the numerical model. The variation of estimated density and bulk porosity as a function of Fe-to-Cu ratio and consolidation pressure was found in good agreement with the experimental data. For the first time, topological analysis using Minkowski functionals was applied to characterize the internal structure of a bimetallic nanocomposite. The dependence of topological invariants on input processing parameters was described for various components and structural phases. The model presented allows formalizing the relationship between the internal structure and properties of the studied nanocomposites. Based on the obtained topological invariants and Hadwiger’s theorem we propose a new tool for computer-aided design of bimetallic Fe–Cu nanocomposites.

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Virtual texture analysis to investigate the deformation mechanisms in metal microstructures at the atomic scale

Mishra

Echeverria

et al. 2022

J Mater Sci

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Molecular dynamics simulation of shock-wave loading of copper and titanium

Cited by 7 publications

References 12 publications

Ab Initio Phase Diagram of Copper

Ab Initio Phase Diagram of Copper

Effect of Cold-Sintering Parameters on Structure, Density, and Topology of Fe–Cu Nanocomposites

Virtual texture analysis to investigate the deformation mechanisms in metal microstructures at the atomic scale

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