Publications

Wills, Ann E.

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Decolvenaere, Elizabeth D.; Wills, Ann E.

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Wills, Ann E.

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Wills, Ann E.; Thompson, Aidan P.; Raman, Sumathy R.

We establish an atomistic view of the high- and low-temperature phases of iron/steel as well as some elements of the phase transition between these phases on cooling. In particular we examine the 4 most common orientation relationships between the high temperature austen- ite and low-temperature ferrite phases seen in experiment. With a thorough understanding of these relationships we are prepared to set up various atomistic simulations, using tech- niques such as Density Functional Theory and Molecular Dynamics, to further study the phase transition, in particular, quantities needed for Phase Field Modeling, such as the free energies of bulk phases and the phase transition front propagation velocity.

Wills, Ann E.; Wills, Ann E.

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Wills, Ann E.

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Wills, Ann E.

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Wills, Ann E.; Decolvenaere, Elizabeth R.

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Decolvenaere, Elizabeth D.; Wills, Ann E.

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Carpenter, John H.; Robinson, Allen C.; Debusschere, Bert D.; Wills, Ann E.

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Wills, Ann E.

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Wills, Ann E.

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Wills, Ann E.; Brown, John L.

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Wills, Ann E.

Thermodynamic quantities, such as pressure and internal energy, and their derivatives, are used in many applications. Depending on application, a natural set of quantities related to one of four thermodynamic potentials are typically used. For example, hydro-codes use in- ternal energy derived quantities and Equation of State work often uses Helmholtz free energy quantities. When performing work spanning over several fields, transformations between one set of quantities and another set of quantities are often needed. A short, but comprehensive, review of such transformations are given in this report.

Wills, Ann E.; Brown, Justin L.; Greeff, Carl W.

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Carpenter, John H.; Robinson, Allen C.; Debusschere, Bert D.; Wills, Ann E.

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Carpenter, John H.; Robinson, Allen C.; Debusschere, Bert D.; Wills, Ann E.

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Wills, Ann E.; Brown, Justin L.; Greeff, Carl W.

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Wills, Ann E.

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Wills, Ann E.

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Carpenter, John H.; Robinson, Allen C.; Debusschere, Bert D.; Wills, Ann E.

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Wills, Ann E.

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Wills, Ann E.

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Carpenter, John H.; Robinson, Allen C.; Wills, Ann E.; Debusschere, Bert D.

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Wills, Ann E.; Sanchez, Jason J.

Titanium and the titanium alloy Ti64 (6% aluminum, 4% vanadium and the balance ti- tanium) are materials used in many technologically important applications. To be able to computationally investigate and design these applications, accurate Equations of State (EOS) are needed and in many cases also additional constitutive relations. This report describes what data is available for constructing EOS for these two materials, and also describes some references giving data for stress-strain constitutive models. We also give some suggestions for projects to achieve improved EOS and constitutive models. In an appendix, we present a study of the 'cloud formation' issue observed in the ALEGRA code. This issue was one of the motivating factors for this literature search of available data for constructing improved EOS for Ti and Ti64. However, the study shows that the cloud formation issue is only marginally connected to the quality of the EOS, and, in fact, is a physical behavior of the system in question. We give some suggestions for settings in, and improvements of, the ALEGRA code to address this computational di culty.