Computational File Repositoryhttp://hdl.handle.net/11256/22018-04-16T19:08:52Z2018-04-16T19:08:52ZPhase 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
Thermodynamic re-assessment of the Al-Co-W systemWang, PeishengXiong, WeiKattner, Ursula R.Campbell, Carelyn E.Lass, Eric A.Kontsevoi, Oleg Y.Olson, Gregory B.http://hdl.handle.net/11256/9482017-11-01T17:40:42ZThermodynamic re-assessment of the Al-Co-W system
Wang, Peisheng; Xiong, Wei; Kattner, Ursula R.; Campbell, Carelyn E.; Lass, Eric A.; Kontsevoi, Oleg Y.; Olson, Gregory B.
The Al-Co-W system and its binary sub-systems Al-Co, Al-W and Co-W were critically reviewed. The thermodynamic
description of the Al-Co-W system including all three binaries was developed considering thermodynamic
and constitutional data of the systems. Results from density functional theory calculations were employed
to improve reliability of the descriptions. The Gibbs energy for the thermal vacancy (GVa) in the BCC_A2
phase is discussed. The revised descriptions obtained for the Al-W and Co-W systems describe the thermodynamic
and phase equilibrium data well and are free of undesired artefacts for temperatures below 6000 K. The
ordered γ’ phase of the Al-Co-W system is described as a metastable phase in the entire temperature range. The
calculated Gibbs energy of the γ’ is only slightly above that of the equilibrium state, which indicates that there is
good possibility of stabilizing the γ’ phase with the addition of γ’-stabilizing elements, such as Ti, Ta, Hf, Nb and
Ni.