Solute―vacancy binding of the rare earths in magnesium from first principlesSAAL, James E; WOLVERTON, C.Acta materialia. 2012, Vol 60, Num 13-14, pp 5151-5159, issn 1359-6454, 9 p.Article

A unified approach to the analysis of the chemical bond in hydrides and hydrocarbonsSHINZATO, Yoshifumi; YUKAWA, Hiroshi; MORINAGA, Masahiko et al.Acta materialia. 2007, Vol 55, Num 20, pp 6673-6680, issn 1359-6454, 8 p.Article

Ab initio theoretical tensile test on Y-doped Σ = 3 grain boundary in α-Al₂O₃JUN CHEN; XU, Yong-Nian; RULIS, Paul et al.Acta materialia. 2005, Vol 53, Num 2, pp 403-410, issn 1359-6454, 8 p.Article

Calculation of impurity diffusivities in α-Fe using first-principles methodsSHENYAN HUANG; WORTHINGTON, Daniel L; ASTA, Mark et al.Acta materialia. 2010, Vol 58, Num 6, pp 1982-1993, issn 1359-6454, 12 p.Article

Atomistic study of edge and screw (c + a) dislocations in magnesiumNOGARET, T; CURTIN, W. A; YASI, J. A et al.Acta materialia. 2010, Vol 58, Num 13, pp 4332-4343, issn 1359-6454, 12 p.Article

Defects and transport processes in berylliumMIDDLEBURGH, S. C; GRIMES, R. W.Acta materialia. 2011, Vol 59, Num 18, pp 7095-7103, issn 1359-6454, 9 p.Article

Ab initio studies on the magnetic phase stability of ironIGLESIAS, R; PALACIOS, S. L.Acta materialia. 2007, Vol 55, Num 15, pp 5123-5127, issn 1359-6454, 5 p.Article

Using ab initio calculations in designing bcc Mg-Li alloys for ultra-lightweight applicationsCOUNTS, W. A; FRIAK, M; RAABE, D et al.Acta materialia. 2009, Vol 57, Num 1, pp 69-76, issn 1359-6454, 8 p.Article

Combined experimental and theoretical investigations of the photoluminescent behavior of Ba(Ti,Zr)O₃ thin filmsCAVALCANTE, L. S; GURGEL, M. F. C; PARIS, E. C et al.Acta materialia. 2007, Vol 55, Num 19, pp 6416-6426, issn 1359-6454, 11 p.Article

Influence of vibrational entropy on structural stability of Nb―Si and Mo―Si systems at elevated temperaturesYUE CHEN; HAMMERSCHMIDT, T; PETTIFOR, D. G et al.Acta materialia. 2009, Vol 57, Num 9, pp 2657-2664, issn 1359-6454, 8 p.Article

Grain boundary impurities in ironSPENCER BRAITHWAITE, J; REZ, Peter.Acta materialia. 2005, Vol 53, Num 9, pp 2715-2726, issn 1359-6454, 12 p.Article

Structure at abrupt copper-alumina interfaces : An ab initio studyHASHIBON, Adham; ELSÄSSER, Christian; RüHLE, Manfred et al.Acta materialia. 2005, Vol 53, Num 20, pp 5323-5332, issn 1359-6454, 10 p.Article

Effect of nitrogen on generalized stacking fault energy and stacking fault widths in high nitrogen steelsKIBEY, S; LIU, J. B; CURTIS, M. J et al.Acta materialia. 2006, Vol 54, Num 11, pp 2991-3001, issn 1359-6454, 11 p.Article

Thermodynamic reassessment of the Ni-Ru system and assessment of the Al-Ni-Ru system at 1273-1523 K using ab initio calculationsHALLSTRÖM, Samuel; ANDERSSON, David; RUBAN, Andrei et al.Acta materialia. 2008, Vol 56, Num 15, pp 4062-4069, issn 1359-6454, 8 p.Article

Ab initio study of electronic densities of states at copper-alumina interfacesHASHIBON, Adham; ELSÄSSER, Christian; RÜHLE, Manfred et al.Acta materialia. 2007, Vol 55, Num 5, pp 1657-1665, issn 1359-6454, 9 p.Article

Age hardening of PACVD TiBN thin filmsMAYRHOFER, P. H; STOIBER, M; MITTERER, C et al.Scripta materialia. 2005, Vol 53, Num 2, pp 241-245, issn 1359-6462, 5 p.Article

Mechanical instabilities and structural phase transitions : The cubic to tetragonal transformationBHATTACHARYA, Jishnu; VAN DER VEN, Anton.Acta materialia. 2008, Vol 56, Num 16, pp 4226-4232, issn 1359-6454, 7 p.Article

Lattice stability prediction of elemental tetrahedrally close-packed structuresSLUITER, M. H. F.Acta materialia. 2007, Vol 55, Num 11, pp 3707-3718, issn 1359-6454, 12 p.Article

Prediction of structural stabilities of transition-metal disilicide alloys by the density functional theorySHAO, G.Acta materialia. 2005, Vol 53, Num 13, pp 3729-3736, issn 1359-6454, 8 p.Article

First-principles study of vacancy formation and migration in clean and Re-doped γ'-Ni₃AlXU ZHANG; WANG, Chong-Yu.Acta materialia. 2009, Vol 57, Num 1, pp 224-231, issn 1359-6454, 8 p.Article

Predicting twinning stress in fcc metals : Linking twin-energy pathways to twin nucleationKIBEY, S; LIU, J. B; JOHNSON, D. D et al.Acta materialia. 2007, Vol 55, Num 20, pp 6843-6851, issn 1359-6454, 9 p.Article

First-principles calculation of structural energetics of Al-TM (TM = Ti, Zr, Hf) intermetallicsGHOSH, G; ASTA, M.Acta materialia. 2005, Vol 53, Num 11, pp 3225-3252, issn 1359-6454, 28 p.Article

Metastable phase formation in an immiscible Cu-Ta system studied by ion-beam mixing, ab initio calculation, and molecular dynamics simulationGONG, H. R; KONG, L. T; LAI, W. S et al.Acta materialia. 2003, Vol 51, Num 13, pp 3885-3893, issn 1359-6454, 9 p.Article

Growth and characterization of epitaxial Ba(Zn_1/3Ta_2/3)O₃ (100) thin filmsTANG, Z. Z; LIU, S. J; SINGH, R. K et al.Acta materialia. 2009, Vol 57, Num 2, pp 432-440, issn 1359-6454, 9 p.Article

Phase stability determination of the Mg-B binary system using the CALPHAD method and ab initio calculationsKIM, Sungtae; STONE, Donald S; CHO, Jae-Ik et al.Journal of alloys and compounds. 2009, Vol 470, Num 1-2, pp 85-89, issn 0925-8388, 5 p.Article