Thermodynamic calculations of carbonitrides in microalloyed steelsLIU, Zi-Kui.Scripta materialia. 2004, Vol 50, Num 5, pp 601-606, issn 1359-6462, 6 p.Article

Thermodynamic modeling of organic carbonates for lithium batteriesLIU, Zi-Kui.Journal of the Electrochemical Society. 2003, Vol 150, Num 3, pp A359-A365, issn 0013-4651Article

Thermodynamic modeling of the indium-palladium systemCHAO JIANG; LIU, Zi-Kui.Metallurgical and materials transactions. A, Physical metallurgy and materials science. 2002, Vol 33, Num 12, pp 3597-3603, issn 1073-5623, 7 p.Article

Enthalpy of mixing for ternary fcc solid solutions from special quasirandom structuresSHIN, Dongwon; LIU, Zi-Kui.Calphad. 2008, Vol 32, Num 1, pp 74-81, issn 0364-5916, 8 p.Article

Modified phase diagram for the barium oxide-titanium dioxide system for the ferroelectric barium titanateLEE, Soonil; RANDALL, Clive A; LIU, Zi-Kui et al.Journal of the American Ceramic Society. 2007, Vol 90, Num 8, pp 2589-2594, issn 0002-7820, 6 p.Article

Comprehensive Linkage of Defect and Phase Equilibria Through Ferroelectric Transition Behavior in BaTiO₃-Based Dielectrics: Part 2. Defect Modeling Under Low Oxygen Partial Pressure ConditionsLEE, Soonil; RANDALL, Clive A; LIU, Zi-Kui et al.Journal of the American Ceramic Society. 2008, Vol 91, Num 6, pp 1753-1761, issn 0002-7820, 9 p.Article

A new algorithm for the automation of phase diagram calculationEMELIANENKO, Maria; LIU, Zi-Kui; QIANG DU et al.Computational materials science. 2006, Vol 35, Num 1, pp 61-74, issn 0927-0256, 14 p.Article

Thermodynamic modeling of the Al-Mg-Na systemSHENGJUN ZHANG; QINGYOU HAN; LIU, Zi-Kui et al.Journal of alloys and compounds. 2006, Vol 419, Num 1-2, pp 91-97, issn 0925-8388, 7 p.Article

Effects of alloying elements on elastic properties of Ni by first-principles calculationsKIM, Dongeung; SHANG, Shun-Li; LIU, Zi-Kui et al.Computational materials science. 2009, Vol 47, Num 1, pp 254-260, issn 0927-0256, 7 p.Article

Thermodynamic modelling of the B-Ca, B-Sr and B-Ba systemsSHUNLI SHANG; TAO WANG; LIU, Zi-Kui et al.Calphad. 2007, Vol 31, Num 2, pp 286-291, issn 0364-5916, 6 p.Article

Thermodynamic Investigation of Alkali-Metal-Induced High Temperature Embrittlement in Al-Li AlloysSHENGJUN ZHANG; QINGYOU HAN; LIU, Zi-Kui et al.Advanced engineering materials (Print). 2007, Vol 9, Num 11, issn 1438-1656, 933, 981-986 [7 p.]Article

Contribution of first-principles energetics to Al-Mg thermodynamic modelingYU ZHONG; MEI YANG; LIU, Zi-Kui et al.Calphad. 2005, Vol 29, Num 4, pp 303-311, issn 0364-5916, 9 p.Article

Thermodynamic modeling of the Ca-Li-Na systemSHENGJUN ZHANG; DONGWON SHIN; LIU, Zi-Kui et al.Calphad. 2003, Vol 27, Num 2, pp 235-241, issn 0364-5916, 7 p.Article

Evaluation of the thermodynamic properties and phase equilibria of the Re-Ta-W systemZHOU, S. H; LIU, Zi-Kui.Metallurgical and materials transactions. A, Physical metallurgy and materials science. 2002, Vol 33, Num 9, pp 2781-2787, issn 1073-5623Article

Comprehensive Linkage of Defect and Phase Equilibria through Ferroelectric Transition Behavior in BaTiO₃-Based Dielectrics: Part 1. Defect Energies Under Ambient Air ConditionsLEE, Soonil; RANDALL, Clive A; LIU, Zi-Kui et al.Journal of the American Ceramic Society. 2008, Vol 91, Num 6, pp 1748-1752, issn 0002-7820, 5 p.Article

Thermodynamic modeling of the Cu-Si systemSHIN, Dongwon; SAAL, James E; LIU, Zi-Kui et al.Calphad. 2008, Vol 32, Num 3, pp 520-526, issn 0364-5916, 7 p.Article

Defect structures and ternary lattice site preference of the B2 phase in the Al-Ni-Ru systemPRINS, Sara; ARROYAVE, Raymundo; LIU, Zi-Kui et al.Acta materialia. 2007, Vol 55, Num 14, pp 4781-4787, issn 1359-6454, 7 p.Article

First-principles calculations and phenomenological modeling of lattice misfit in Ni-base superalloysTAO WANG; CHEN, Long-Qing; LIU, Zi-Kui et al.Materials science & engineering. A, Structural materials : properties, microstructure and processing. 2006, Vol 431, Num 1-2, pp 196-200, issn 0921-5093, 5 p.Article

First-principles study of constitutional point defects in B2 NiAl using special quasirandom structuresCHAO JIANG; CHEN, Long-Qing; LIU, Zi-Kui et al.Acta materialia. 2005, Vol 53, Num 9, pp 2643-2652, issn 1359-6454, 10 p.Article

Effect of Mg, Ca, and Zn on stability of LiBH₄ through computational thermodynamicsSUNG HOON LEE; RAO MANGA, Venkateswara; LIU, Zi-Kui et al.International journal of hydrogen energy. 2010, Vol 35, Num 13, pp 6812-6821, issn 0360-3199, 10 p.Article

Magnetic phase transformations of face-centered cubic and hexagonal close-packed Co at zero KelvinSAAL, James E; SHUNLI SHANG; YI WANG et al.Journal of physics. Condensed matter (Print). 2010, Vol 22, Num 9, issn 0953-8984, 096006.1-096006.6Article

Thermodynamic modeling of the binary barium-oxygen systemSHIHUAI ZHOU; ARROYAVE, Raymundo; RANDALL, Clive A et al.Journal of the American Ceramic Society. 2005, Vol 88, Num 7, pp 1943-1948, issn 0002-7820, 6 p.Article

A combined CALPHAD/first-principles remodeling of the thermodynamics of Al-Sr: unsuspected ground state energies by rounding up the (un)usual suspectsYU ZHONG; WOLVERTON, C; CHANG, Y. Austin et al.Acta materialia. 2004, Vol 52, Num 9, pp 2739-2754, issn 1359-6454, 16 p.Article

Thermodynamic modeling of the YO_1.5-ZrO₂ systemJACOBSON, Nathan S; LIU, Zi-Kui; KAUFMAN, Larry et al.Journal of the American Ceramic Society. 2004, Vol 87, Num 8, pp 1559-1566, issn 0002-7820, 8 p.Article

Modeling of Ni-Cr-Mo based alloys: Part II -KineticsTURCHI, P. E. A; KAUFMAN, L; LIU, Zi-Kui et al.Calphad. 2007, Vol 31, Num 2, pp 237-248, issn 0364-5916, 12 p.Article