Computational File Repositoryhttp://hdl.handle.net/11256/22018-06-25T10:10:21Z2018-06-25T10:10:21ZThermodynamics of rare earth sesquioxidesZinkevich, Matveihttp://hdl.handle.net/11256/9652018-05-08T01:41:15Z2007-01-01T00:00:00ZThermodynamics of rare earth sesquioxides
Zinkevich, Matvei
Experimental thermochemical and related data for rare earth sesquioxides, R2O3 (R = Sc, Y,
La–Lu) are critically reviewed to provide a consistent set of thermodynamic functions covering
the temperature range from at least 298 K up to above the melting point taking the polymorphism
into account. Discrepancies in the available data are discussed and further studies to resolve them
and to fill the gaps in the current knowledge are suggested. The best values for the temperatures
of the reversible polymorphic transformations are recommended. Using high-pressure and molar
volume data as well as ionic radius of a trivalent rare earth cation as an independent parameter
the relative stabilities of different structures (the cubic C-form, the monoclinic B-form, the hexagonal
A-form, the hexagonal H-form, and the cubic X-form) are estimated quantitatively for all rare earth
sesquioxides. Based on the empirical relationship between the entropy of fusion and the corresponding
fractional volume change, the entropies and enthalpies of fusion of the lanthanide sesquioxides
are estimated. The reliability of the assessed functions and transition data is tested through the
sample calculations of R'2O3–R''2O3 phase diagrams, where R' and R'' represent different rare earth
cations.
2007-01-01T00:00:00ZPhase Field Benchmark 7a - FiPy with explicit double-wellGuyer, Jonathanhttp://hdl.handle.net/11256/9602018-03-13T19:24:55Z2018-03-13T00:00:00ZPhase Field Benchmark 7a - FiPy with explicit double-well
Guyer, Jonathan
2018-03-13T00:00:00ZEffect of solutes on the lattice parameters and elastic stiffness coefficients of body-centered tetragonal FeFellinger, Michael R.Hector, Louis G. Jr.Trinkle, Dallas R.http://hdl.handle.net/11256/9592018-03-04T18:32:21Z2018-03-03T00:00:00ZEffect of solutes on the lattice parameters and elastic stiffness coefficients of body-centered tetragonal Fe
Fellinger, Michael R.; Hector, Louis G. Jr.; Trinkle, Dallas R.
We compute changes in the lattice parameters and elastic stiffness coefficients Cij of body-centered tetragonal (bct) Fe due to Al, B, C, Cu, Mn, Si, and N solutes. Solute strain misfit tensors determine changes in the lattice parameters as well as strain contributions to the changes in the Cij. We also compute chemical contributions to the changes in the Cij, and show that the sum of the strain and chemical contributions agree with more computationally expensive direct calculations that simultaneously incorporate both contributions. Octahedral interstitial solutes, with C being the most important addition in steels, must be present to stabilize the bct phase over the body-centered cubic phase. We therefore compute the effects of interactions between interstitial C solutes and substitutional solutes on the bct lattice parameters and Cij for all possible solute configurations in the dilute limit, and thermally average the results to obtain effective changes in properties due to each solute. The computed data
can be used to estimate solute-induced changes in mechanical properties such as strength and ductility, and can be directly incorporated into mesoscale simulations of multiphase steels to model solute effects on the bct martensite phase.
2018-03-03T00:00:00ZHiPerC Spinodal Decomposition Benchmark ResultsKeller, Trevorhttp://hdl.handle.net/11256/9512018-01-04T20:03:19ZHiPerC Spinodal Decomposition Benchmark Results
Keller, Trevor