Global minimization of the Gibbs energy of multicomponent systems Involving the presence of order/disorder phase transitions
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Dominique Orban | Gunnar Eriksson | Patrice Chartrand | Jean-Philippe Harvey | D. Orban | P. Chartrand | G. Eriksson | J. Harvey
[1] G. Inden,et al. Phase equilibria in the Fe–Rh–Ti system II. CVM Calculations , 2007 .
[2] Youjin Deng,et al. Unified approach for cluster variation method calculations of phase diagrams in fcc substitutional alloys with interstitial species , 2006 .
[3] K. I. M. McKinnon,et al. A Generic Global Optimization Algorithm for the Chemical and Phase Equilibrium Problem , 1998, J. Glob. Optim..
[4] W. A. Oates,et al. Application of the cluster/site approximation to the calculation of multicomponent alloy phase diagrams , 2005 .
[5] Jan-Olof Andersson,et al. The Thermo-Calc databank system☆ , 1985 .
[6] William C. Davidon,et al. Variable Metric Method for Minimization , 1959, SIAM J. Optim..
[7] Alan L. Myers,et al. Numerical solution of chemical equilibria with simultaneous reactions , 1986 .
[8] Zhang Jie,et al. Improved cluster-site approximation for the entropy of mixing in multicomponent solid solutions , 2000 .
[9] Selmer M. Johnson,et al. Chemical Equilibrium in Complex Mixtures , 1958 .
[10] P. Turchi,et al. First Principles Calculations of Thermodynamic Quantities and Phase Diagrams of High Temperature BCC Ta-W and Mo-Ta Alloys , 2007 .
[11] S. Gómez,et al. Multiphase equilibria calculation by direct minimization of Gibbs free energy with a global optimization method , 2002 .
[12] Y. Chang,et al. Thermodynamic modeling of the Cr–Ir binary system using the cluster/site approximation (CSA) coupling with first-principles energetic calculation , 2009 .
[13] Lorenz T. Biegler,et al. On the implementation of an interior-point filter line-search algorithm for large-scale nonlinear programming , 2006, Math. Program..
[14] W. A. Oates,et al. Cluster/site approximation calculation of the ordering phase diagram for Cd–Mg alloys , 2001 .
[15] Gunnar Eriksson,et al. A procedure to estimate equilibrium concentrations in multicomponent systems amd related applications , 1989 .
[16] D. Morgan,et al. Modeling of phase stability of the fcc phases in the Ni–Ir–Al system using the cluster/site approximation method coupling with first-principles calculations , 2008 .
[17] Jenghan Wang,et al. A General Method of Solution for the Cluster Variation Method in Ionic Solids, with Application to Diffusionless Transitions in Yttria-Stabilized Zirconia , 2010 .
[18] H. Kageshima. First-principles calculation I , 2006 .
[19] Olaf Schenk,et al. Matching-based preprocessing algorithms to the solution of saddle-point problems in large-scale nonconvex interior-point optimization , 2007, Comput. Optim. Appl..
[20] E. Ressouche,et al. Experimental study of phase equilibria in the Nb-Ti-Al system , 1999 .
[21] John A. Trangenstein,et al. Customized minimization techniques for phase equilibrium computations in reservoir simulation , 1987 .
[22] V. Kress. On the mathematics of associated solutions , 2003 .
[23] J. Morral,et al. Phase boundary, ZPF, and topological lines on phase diagrams , 1991 .
[24] B. Sundman,et al. Implementation of cluster variation method in the framework of a general thermodynamic databank , 1990 .
[25] A. Böttger,et al. Phase stabilities of pd-based alloys for membranes for hydrogen gas separation : A statistical thermodynamics approach , 2007 .
[26] L. Armijo. Minimization of functions having Lipschitz continuous first partial derivatives. , 1966 .
[27] D K Smith,et al. Numerical Optimization , 2001, J. Oper. Res. Soc..
[28] Jorge Nocedal,et al. A Reduced Hessian Method for Large-Scale Constrained Optimization , 1995, SIAM J. Optim..
[29] Mark A. Stadtherr,et al. Reliable prediction of phase stability using an interval Newton method , 1996 .
[30] Marco Pretti,et al. On the Convergence of Kikuchi’s Natural Iteration Method , 2004 .
[31] Michael A. Saunders,et al. SNOPT: An SQP Algorithm for Large-Scale Constrained Optimization , 2002, SIAM J. Optim..
[32] Y. Chang,et al. Study of the Ni-rich multi-phase equilibria in Ni-Al-Pt alloys using the cluster/site approximation for the face-centered cubic phases , 2010 .
[33] Jorge Nocedal,et al. Numerical Experience with a Reduced Hessian Method for Large Scale Constrained Optimization , 1995, SIAM J. Optim..
[34] W. Bragg,et al. The effect of thermal agitation on atomic arrangement in alloys , 1935 .
[35] Long X. Nghiem,et al. Computation of multiphase equilibrium phenomena with an equation of state , 1984 .
[36] Gunnar Eriksson,et al. The modified quasichemical model I—Binary solutions , 2000 .
[37] W. A. Oates,et al. Calculating phase diagrams using PANDAT and panengine , 2003 .
[38] Mark S. Ghiorso,et al. Gibbs energy minimization in gas + liquid + solid systems , 2000, J. Comput. Chem..
[39] Rudolf A. Römer,et al. On Large-Scale Diagonalization Techniques for the Anderson Model of Localization , 2006, SIAM J. Sci. Comput..
[40] L. Höglund,et al. Thermo-Calc & DICTRA, computational tools for materials science , 2002 .
[41] Mark S. Ghiorso,et al. Chemical mass transfer in magmatic processes IV. A revised and internally consistent thermodynamic model for the interpolation and extrapolation of liquid-solid equilibria in magmatic systems at elevated temperatures and pressures , 1995 .
[42] M. Stadtherr,et al. Validated Computing Approach for High-Pressure Chemical and Multiphase Equilibrium , 2004 .
[43] Mark S. Ghiorso,et al. Algorithms for the estimation of phase stability in heterogeneous thermodynamic systems , 1994 .
[44] R. Kikuchi. A Theory of Cooperative Phenomena , 1951 .
[45] Brian W. Kernighan,et al. AMPL: A Modeling Language for Mathematical Programming , 1993 .
[46] R. Romero,et al. The contribution of order to the phase stability of β-Cu–Zn–Al , 2011, Journal of physics. Condensed matter : an Institute of Physics journal.
[47] M. Ghiorso. Chemical mass transfer in magmatic processes , 1985 .
[48] L. Onsager. Crystal statistics. I. A two-dimensional model with an order-disorder transition , 1944 .
[49] S. Lele,et al. Computational thermodynamics of Sc–Zr and Sc–Ti alloys using cluster variation method , 2009 .
[50] W. A. Oates,et al. The cluster/site approximation for multicomponent solutions — A practical alternative to the cluster variation method , 1996 .
[51] Hans Leo Lukas,et al. Computational Thermodynamics: The Calphad Method , 2007 .
[52] Lars Stixrude,et al. Thermodynamics of mantle minerals - II. Phase equilibria , 2011 .
[53] Y. Chang,et al. Thermodynamic modeling of the Cr–Pt binary system using the cluster/site approximation coupling with first-principles energetics calculation , 2008 .
[54] Jorge Nocedal,et al. Knitro: An Integrated Package for Nonlinear Optimization , 2006 .
[55] Robert J. Vanderbei,et al. An Interior-Point Algorithm for Nonconvex Nonlinear Programming , 1999, Comput. Optim. Appl..
[56] M. Enomoto,et al. Modeling the microstructural evolution of Ni-base superalloys by phase field method combined with CALPHAD and CVM , 2007 .
[57] C. Colinet. Applications of the cluster variation method to empirical phase diagram calculations , 2001 .
[58] W. A. Oates,et al. Application of the cluster-site approximation (CSA) model to the f.c.c. phase in the Ni–Al system , 2003 .
[59] Jianhua Wang,et al. A thermodynamic assessment of the Au-Cu system☆ , 1998 .
[60] Ryoichi Kikuchi,et al. Superposition approximation and natural iteration calculation in cluster‐variation method , 1974 .
[61] C. N. Yang. A Generalization of the Quasi‐Chemical Method in the Statistical Theory of Superlattices , 1945 .
[62] W. A. Oates,et al. Application of the cluster/site approximation to fcc phases in the Ni–Al–Cr–Re system , 2005 .
[63] R. Kikuchi,et al. Phase diagrams of FCC and BCC ordered alloys , 1974 .
[64] P. Balbuena,et al. Combined ab initio and experimental study of A2 + L21 coherent equilibria in the Fe–Al–X (X = Ti, Nb, V) systems , 2011 .
[65] Y. Kawazoe,et al. Using first-principles results to calculate finite-temperature thermodynamic properties of the Nb–Ni μ phase in the Bragg–Williams approximation , 2006 .
[66] K. Binder. Ordering of the Face-Centered-Cubic Lattice with Nearest-Neighbor Interaction , 1980 .
[67] Ying Chen,et al. Combined ab initio/CALPHAD modeling of fcc-based phase-equilibria in the Ir–Nb system , 2008 .
[68] R. Kikuchi,et al. Cluster variation method in the computational materials science , 2002 .
[69] E. A. Guggenheim,et al. Statistical thermodynamics of super-lattices , 1940, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.
[70] Lloyd S. Shapley,et al. Mass Action Laws and the Gibbs Free Energy Function , 1965 .
[71] Paul D. Asimow,et al. Algorithmic modifications extending MELTS to calculate subsolidus phase relations , 1998 .
[72] Journal of the Institute of Metals , 1918, Nature.
[73] M. Stadtherr,et al. Reliable Phase Stability Analysis for Excess Gibbs Energy Models , 2000 .
[74] A. Gheribi,et al. Accurate determination of the Gibbs energy of Cu-Zr melts using the thermodynamic integration method in Monte Carlo simulations. , 2011, The Journal of chemical physics.
[75] Aage Fredenslund,et al. Calculation of simultaneous chemical and phase equilibria in nonideal systems , 1989 .
[76] Gunnar Eriksson,et al. FactSage thermochemical software and databases - recent developments , 2009 .