First-principles calculation of structural energetics of Al – TM ( TM = Ti , Zr , Hf ) intermetallics

  title={First-principles calculation of structural energetics of Al – TM ( TM = Ti , Zr , Hf ) intermetallics},
  author={Gorachand Ghosh and Mark Asta},
The total energies and equilibrium cohesive properties of 69 intermetallics in the Al–TM (TM = Ti, Zr and Hf) systems are calculated from first-principles employing electronic density-functional theory, ultrasoft pseudopotentials and the generalized gradient approximation. This work has been undertaken to investigate systematics in Al–TM alloying energetics, and to augment available calorimetric data for enthalpies of formation in support of the development of accurate multicomponent… CONTINUE READING


Publications referenced by this paper.
Showing 1-10 of 18 references

Metall Mater Trans A 2001;32:1037

J Braun, M. Ellner
View 10 Excerpts
Highly Influenced

Scripta Metall Mater 1991;25:2513

S Srinivasan, PB Desch, RB. Schwarz
View 6 Excerpts
Highly Influenced

Metall Trans A 1988;19:243

JL Murray
View 12 Excerpts
Highly Influenced

Zirconium: physico-chemical properties of its compounds

CB Alcock, KT Jacob, O Zador S. In Kubaschewski, editor
Atomic energy review, • 1976
View 8 Excerpts
Highly Influenced

Electronic structure of solids 91

P Perdew JP. In Ziesche, H Eschrig, editors
Berlin: Akademie Verlag; • 1991
View 3 Excerpts
Highly Influenced

Phase diagrams of binary titanium alloys

JL MurrayJL.InMurray, editor
Materials Park (OH): ASM International; • 1987
View 11 Excerpts
Highly Influenced

Metall Trans A 1992;23:2715

GM Janowski, GR Stafford

Nanostruct Mater 1992;1:37

RB Schwartz, PB Desch, S Srinivasan, P. Nash

Density functional theory: an approach to the quantum many-body problem

RM Dreizler, Gross EKU
View 1 Excerpt

Powder Diffr 1990;5:165

KS Kumar

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