First-principles study of ternary bcc alloys using special quasi-random structuresCHAO JIANG.Acta materialia. 2009, Vol 57, Num 16, pp 4716-4726, issn 1359-6454, 11 p.Article

A combined first-principles/CALPHAD modeling of the Al-Ir systemCHAO JIANG; GLEESON, Brian.Acta materialia. 2006, Vol 54, Num 15, pp 4101-4110, issn 1359-6454, 10 p.Article

Point defect thermodynamics and diffusion in Fe₃C : A first-principles studyCHAO JIANG; UBERUAGA, B. P; SRINIVASAN, S. G et al.Acta materialia. 2008, Vol 56, Num 13, pp 3236-3244, issn 1359-6454, 9 p.Article

Structural stability of intermetallic phases in the Zr-Sn systemBAYKOV, V. I; PEREZ, Rosa Jerlerud; KORZHAVYI, P. A et al.Scripta materialia. 2006, Vol 55, Num 5, pp 485-488, issn 1359-6462, 4 p.Article

Atomistic configurational effects on piezoelectric properties of La₃Ta_0.5Ga_5.5O₁₄ and a new piezoelectric crystal designCHUNG, Chan-Yeup; YAOKAWA, Ritsuko; MIZUSEKI, Hiroshi et al.Acta materialia. 2011, Vol 59, Num 16, pp 6473-6479, issn 1359-6454, 7 p.Article

First-principles calculations of vacancy-solute element interactions in body-centered cubic ironOHNUMA, Toshiharu; SONEDA, Naoki; IWASAWA, Misako et al.Acta materialia. 2009, Vol 57, Num 20, pp 5947-5955, issn 1359-6454, 9 p.Article

The effect of alloying elements on the dislocation climbing velocity in Ni: A first-principles studyYU, Xiao-Xiang; WANG, Chong-Yu.Acta materialia. 2009, Vol 57, Num 19, pp 5912-5918, issn 1359-6454, 7 p.Article

Activity coefficients for dilute solid solutions of Al in NiYONG JIANG; SMITH, John R; EVANS, Anthony G et al.Scripta materialia. 2006, Vol 55, Num 12, pp 1147-1150, issn 1359-6462, 4 p.Article

Site preference of early transition metal elements in C15 NbCr₂CHAO JIANG.Acta materialia. 2007, Vol 55, Num 5, pp 1599-1605, issn 1359-6454, 7 p.Article

A combined first-principles and experimental study of the lattice site preference of Pt in B2 NiAlJIANG, C; BESSER, M. F; SORDELET, D. J et al.Acta materialia. 2005, Vol 53, Num 7, pp 2101-2109, issn 1359-6454, 9 p.Article

First-principles prediction of partitioning of alloying elements between cementite and ferriteKRISHNA ANDE, Chaitanya; SLUITER, Marcel H. F.Acta materialia. 2010, Vol 58, Num 19, pp 6276-6281, issn 1359-6454, 6 p.Article

Modeling of phase stability of the fcc phases in the Ni-Ir-Al system using the cluster/site approximation method coupling with first-principles calculationsZHANG, C; ZHU, J; BENGTSON, A et al.Acta materialia. 2008, Vol 56, Num 11, pp 2576-2584, issn 1359-6454, 9 p.Article

First-principles calculations of the Zn-Zr systemARROYAVE, R; VAN DE WALLE, A; LIU, Z.-K et al.Acta materialia. 2006, Vol 54, Num 2, pp 473-482, issn 1359-6454, 10 p.Article

Investigation of photoluminescence mechanisms of ZnO through experimental and first-principles calculation methodsKIM, Y; KANG, S.Acta materialia. 2011, Vol 59, Num 1, pp 126-132, issn 1359-6454, 7 p.Article

Experimental investigation and thermodynamic modeling of the Ni-Al-Ru ternary systemZHU, J; ZHANG, C; CAO, W et al.Acta materialia. 2009, Vol 57, Num 1, pp 202-212, issn 1359-6454, 11 p.Article

Site preference of transition metal elements in Ni₃AlCHAO JIANG; GLEESON, Brian.Scripta materialia. 2006, Vol 55, Num 5, pp 433-436, issn 1359-6462, 4 p.Article

Site preference of ternary alloying elements in Ni₃Al : A first-principles studyJIANG, C; SORDELET, D. J; GLEESON, B et al.Acta materialia. 2006, Vol 54, Num 4, pp 1147-1154, issn 1359-6454, 8 p.Article

Effect of Re in γ phase, γ' phase and γ/γ' interface of Ni-based single-crystal superalloysTAO ZHU; WANG, Chong-Yu; YONG GANG et al.Acta materialia. 2010, Vol 58, Num 6, pp 2045-2055, issn 1359-6454, 11 p.Article

Deformation paths and atomistic mechanism of B4 → Bl phase transformation in aluminium nitrideZHANG, R. F; VEPREK, S.Acta materialia. 2009, Vol 57, Num 7, pp 2259-2265, issn 1359-6454, 7 p.Article

Influence of the electronic structure on the ductile behavior of B2 CsCl-type AB intermetallicsGSCHNEIDNER, K. A; MIN JI; WANG, C. Z et al.Acta materialia. 2009, Vol 57, Num 19, pp 5874-5879, issn 1359-6454, 6 p.Article

Structural stability of intermetallic phases in the Sn-Ti systemCOLINET, Catherine; TEDENAC, Jean-Claude; FRIES, Suzana G et al.Calphad. 2009, Vol 33, Num 1, pp 250-259, issn 0364-5916, 10 p.Article

First principles determination of elastic constants and chemical bonding of titanium boride (TiB) on the basis of density functional theoryPANDA, K. B; RAVI CHANDRAN, K. S.Acta materialia. 2006, Vol 54, Num 6, pp 1641-1657, issn 1359-6454, 17 p.Article

First-principles study of site occupancy of dilute 3d, 4d and 5d transition metal solutes in L1₀ TiAlCHAO JIANG.Acta materialia. 2008, Vol 56, Num 20, pp 6224-6231, issn 1359-6454, 8 p.Article

Effects of Cr on the elastic properties of B2 NiAl : A first-principles studyCHAO JIANG; GLEESON, Brian.Scripta materialia. 2006, Vol 55, Num 9, pp 759-762, issn 1359-6462, 4 p.Article

Studies of magnetic interactions in Ni-doped ZnO from first-principles calculationsGUANGQING PEI; CHANGTAI XIA; BO WU et al.Computational materials science. 2008, Vol 43, Num 3, pp 489-494, issn 0927-0256, 6 p.Article