Multiphase tin equation of state using density functional theory

Rehn, Daniel A.; Greeff, C. W.; Burakovsky, Leonid; Sheppard, Daniel; Crockett, Scott

doi:10.1103/physrevb.103.184102

Cited by 22 publications

(9 citation statements)

References 102 publications

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“…Equations of state for tin have been constructed using experimental data, [6][7][8] density functional theory, 1,45 and molecular dynamics. 46 The parameterizations here use the SESAME 2162 multiphase EOS for tin, 1 which was constructed using density functional theory and extensive comparisons to isobaric data, isothermal data, shock data, and phase boundary measurements. SESAME 2162 was specifically constructed as a set of individual phase tables to be employed within a model like CMMP.…”

Section: Multi-phase Strength Modelmentioning

confidence: 99%

“…Because of its relatively low melt temperature and modest transformation pressures for some solid-solid phase transformations, tin enables exploration of dynamic deformation behavior across phase boundaries using different experimental platforms (see Table I in Ref. 1 for the five known solid phases of tin in or order of pressure.) Tin is stable in a body-centered tetragonal (BCT) β-tin polymorph at ambient temperature and pressure.…”

Section: Introductionmentioning

confidence: 99%

“…6 Here, we calibrate a shear modulus model for most solid phases of tin using density functional theory (DFT) calculations. (The low temperature α phase is excluded because it has little practical interest and is unlikely to show up in experiments 1 .) The modulus model is then validated on ultrasonic sound speed measurements.…”

Section: Introductionmentioning

confidence: 99%

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Calibration and validation of the foundation for a multiphase strength model for tin

Nguyen,

Burakovsky,

Fensin

et al. 2024

Journal of Applied Physics

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In this work, the Common Model of Multi-phase Strength and Equation of State (CMMP) model was applied to tin. Specifically, calibrations of the strength-specific elements of the CMMP foundation were developed with a combination of experiments and theory, and then the model was validated experimentally. The first element of the foundation is a multi-phase analytic treatment of the melt temperature and the shear modulus for the solid phases. These models were parameterized for each phase based on ab initio calculations using the software VASP (Vienna Ab initio Simulations Package) based on density functional theory. The shear modulus model for the ambient β phase was validated with ultrasonic sound speed measurements as a function of pressure and temperature. The second element of the foundation is a viscoplastic strength model for the β phase, upon which strength for inaccessible higher-pressure phases can be scaled as necessary. The stress–strain response of tin was measured at strain rates of 10−3 to 3×103s−1 and temperatures ranging from 87 to 373 K. The Preston–Tonks–Wallace (PTW) strength model was fit to that data using Bayesian model calibration. For validation, six forward and two reverse Taylor impact experiments were performed at different velocities to measure large plastic deformation of tin at strain rates up to 105s−1. The PTW model accurately predicted the deformed shapes of the cylinders, with modest discrepancies attributed to the inability of PTW to capture the effects of twinning and dynamic recrystallization. Some material in the simulations of higher velocity Taylor cylinders reached the melting temperature, thus testing the multiphase model because of the presence of a second phase, the liquid. In simulations using a traditional modeling approach, the abrupt reduction of strength upon melt resulted in poor predictions of the deformed shape and non-physical temperatures. With CMMP, the most deformed material points evolved gradually to a mixed solid–liquid but never a fully liquid state, never fully lost strength, stayed at the melt temperature as the latent heat of fusion was absorbed, and predicted the deformed shape well.

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Section: Multi-phase Strength Modelmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Calibration and validation of the foundation for a multiphase strength model for tin

Nguyen,

Burakovsky,

Fensin

et al. 2024

Journal of Applied Physics

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“…Multi-Phase equation of state tables such as SESAME 2161 and 2162 for tin [32,33], include a "flattened," or homogenized, table that represents the effective EOS of the equilibrium mixture, that is of F = F(V, T). In addition, separate tables for each individual phase EOS are available, based on F k = Fk (V k , T k ).…”

Section: Multi-phase Eos With Equilibrium Phase Fractionsmentioning

confidence: 99%

A Multi-Phase Modeling Framework Suitable for Dynamic Applications

Barton

Luscher

Battaile

et al. 2022

Metals

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Under dynamic loading conditions and the associated extreme conditions many metals will undergo phase transformations. The change in crystal structure associated with solid–solid phase transformations can significantly alter the subsequent mechanical response of the material. For the interpretation of experiments involving dynamic loading it is beneficial to have a modeling framework that captures key features of the material response while remaining relatively simple. We introduce a candidate framework and apply it to the metal tin to highlight a range of behaviors that are captured by the model. We also discuss potential extensions to capture additional behaviors that could be important for certain materials and loading scenarios. The model is useful for analysis of results from dynamic experiments and offers a point of departure for more complex model formulations.

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“…Note that a new tin EOS, SESAME 2162, has also been developed and includes 4 solid phases of tin [5,6], and therefore can be thought of as the successor to 2161. However, for tutorial purposes, it is easier to discuss the simpler case of just 2 solid phases.…”

Section: Overviewmentioning

confidence: 99%

OpenSesame tutorial

Rehn,

Greeff,

Sheppard

et al. 2021

Preprint

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OpenSesame is a program for generating tabular equations of state (EOS), with capabilities for multiphase EOS construction. In this tutorial, we provide an overview of how to run OpenSesame to construct a multiphase EOS. We discuss some general features of OpenSesame, followed by a description of sample input files required for multiphase EOS construction. We also discuss how to extract data from EOS tables in order to compare to experimental data, with an example using the OpenSesame GUI. Lastly, we provide a description of how to generate ASCII-formatted EOS tables most often used by hydro code users.

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Multiphase tin equation of state using density functional theory

Cited by 22 publications

References 102 publications

Calibration and validation of the foundation for a multiphase strength model for tin

Calibration and validation of the foundation for a multiphase strength model for tin

A Multi-Phase Modeling Framework Suitable for Dynamic Applications

OpenSesame tutorial

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