Publications

1

A. van de Walle.
Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit.
Calphad Journal, 33:266, 2009.
Download: [from eprint archive] [From doi].

2

R. V. Chepulskii, W. H. Butler, A. van de Walle, and S. Curtarolo.
Surface segregation in nanoparticles from first principles.
Scripta Materialia, 2009.
Accepted, Download: [from eprint archive].

3

E. Cockayne and A. van de Walle.
Building effective models from scarce but accurate data.
Phys. Rev. Lett., 2009.
Revised and resubmitted, Download: [from eprint archive].

4

P. Tiwary, A. van de Walle, and N. Gronbech Jensen.
Ab initio construction of interatomic potentials for uranium dioxide across all interatomic distances.
Phys. Rev. B, 2009.
Accepted, Download: [from eprint archive].

5

V. L. Vinograd, N. Paulsen, B. Winkler, and A. van de Walle.
Thermodynamics of mixing in the ternary rhombohedral carbonate solid solution (Ca$_x$Mg$_y$,Mn$_{1-x-y}$)CO$_3$ from atomistic simulations.
Calphad Journal, 2009.
Forthcoming.

6

C. Ravi, A. van de Walle, B. K. Panigrahi, H. K. Sahu, and M. C. Valsakumar.
Cluster expansion-monte carlo study of phase stability of vanadium nitrides.
2009.
In preparation.

7

R. Benedek, M. M. Thackeray, and A. van de Walle.
Pourbaix-like phase diagram for lithium manganese spinels in acid.
J. Mat. Chem., 2009.
Accepted, Download: [From doi].

8

O. Adjaoud, G. Steinle-Neumann, B.P. Burton, and A. van de Walle.
First-principles phase diagram calculations for the HfC-TiC, ZrC-TiC, and HfC-ZrC solid solutions.
Phys. Rev. B, 80:134112, 2009.
Download: [From doi].

9

A. van de Walle.
A complete representation of structure-property relationships in crystals.
Nature Materials, 7:455, 2008.
Download: [From doi] [Featured on cover] [See associated ``News and Views'' piece by Gus Hart].

10

R. Benedek and A. van de Walle.
Reaction free energies of acid attack of lithium cobaltate.
Journal of the Electrochemical Society, 155:A711, 2008.
Download: [From doi].

11

R. Benedek, M. M. Thackeray, and A. van de Walle.
Reaction free energy for proton-lithium ion exchange in lithium battery cathode materials.
Chem. Mater., 20:5485, 2008.
Download: [From doi].

12

G. Ghosh, A. van de Walle, and M. Asta.
First-principles calculations of properties of bcc, fcc and hcp solid solutions in Al-TM (TM = Ti, Zr, Hf) systems: A comparison between cluster expansion and supercell methods.
Acta Mater., 56:3202, 2008.
Download: [From doi].

13

A. van de Walle and D. Ellis.
First-principles thermodynamics of coherent interfaces in samarium-doped ceria nanoscale superlattices.
Phys. Rev. Lett., 98:266101, 2007.
Download: [from PRL online].

14

D. Shin, A. van de Walle, Y. Wang, and Z.-K. Liu.
First-principles study of ternary fcc solution phases from special quasirandom structures.
Phys. Rev. B, 76:144204, 2007.
Download: [from eprint archive] [from PRB online].

15

C. H. Lanier, A. van de Walle, N. Erdman, E. Landree, O. Warschkow, A. Kazimirov, K. R. Poeppelmeier, J. Zegenhagen, M. Asta, and L. D. Marks.
The c(6x2) reconstruction on the SrTiO$_3$ (001) surface.
Phys. Rev. B, 76:045421, 2007.
Download: [from e-print archive] [from PRB online].

16

J. Z. Liu, G. Ghosh, A. van de Walle, and M. Asta.
Transferable force-constant modeling of vibrational thermodynamic properties in fcc-based Al-TM (TM = Ti, Zr, Hf) alloys.
Phys. Rev. B, 75:104117, 2007.
Download: [From doi].

17

G. Ghosh, A. van de Walle, and M. Asta.
First-principles phase stability calculations of pseudobinary alloys of (Al,Zn)$_3$Ti with L1$_2$, DO$_{22}$ and DO$_{23}$ structures.
Journal of Phase Equilibria and Diffusion, 28:9, 2007.
Download: [PDF] [From doi].

18

B. Burton, A. van de Walle, and U. Kattner.
First principles phase diagram calculations for the wurtzite-structure systems AlN-GaN, AlN-InN and GaN-InN.
J. Appl. Phys., 100:113528, 2006.
Download: [From doi].

19

D. Shin, R. Arroyave, Z.-K. Liu, and A. van de Walle.
Thermodynamic properties of binary hcp solution phases from special quasirandom structures.
Phys. Rev. B, 74:024204, 2006.
Download: [From doi].

20

R. Arroyave, A. van de Walle, and Z.-K. Liu.
First-principles calculations of the Zn-Zr system.
Acta Materialia, 54:473, 2006.
Download: [From doi].

21

B.P. Burton and A. van de Walle.
First principles phase diagram calculations for the system NaCl-KCl: the role of excess vibrational entropy.
Chemical Geology, 225:222, 2006.
Download: [From doi].

22

A. van de Walle.
Genesis of crystal structures (in ``news and views'').
Nature Materials, 4:362, 2005.
Download: [From doi].

23

A. van de Walle, G. Ghosh, and M. Asta.
Ab initio modeling of alloy phase equilibria.
In G. Bozzolo, R.D. Noebe, and P. Abel, editors, Applied Computational Materials Modeling: Theory, Simulation and Experiment. Kluwer Academic Publishers, 2005.

24

A. van de Walle and M. Asta.
First-principles modeling of phase equilibria.
In S. Yip, editor, Handbook of Materials Modeling, volume Part A. Springer, Dordrecht, the Netherlands, 2005.
Download: [PDF] [From Springer].

25

J. Z. Liu, A. van de Walle, G. Ghosh, and M. Asta.
Structure, energetics, and mechanical stability of Fe-Cu bcc alloys from first-principles calculations.
Phys. Rev. B, 72:144109, 2005.
Download: [From doi].

26

R. Benedek, A. van de Walle, S. Gerstl, M. Asta, D. N. Seidman, and C. Woodward.
Partitioning of solutes in multiphase TiAl alloys.
Phys. Rev. B, 71:094201, 2005.
Download: [from PRB online].

27

A. van de Walle, Z. Moser, and W. Gasior.
First-principles calculation of the Cu-Li phase diagram.
Archives of Metallurgy and Materials, 49:535, 2004.
Download: [PDF].

28

M. J. Beck, A. van de Walle, and M. Asta.
Surface energetics and structure of the Ge wetting layer on Si (100).
Phys. Rev. B, 70:205337, 2004.
Download: [from PRB online].

29

A. van de Walle, M. Asta, and P. W. Voorhees.
First-principles calculation of the effect of strain on the diffusion of Ge adatoms on Si and Ge (001) surfaces.
Phys. Rev. B, 67:041308(R), 2003.
Download: [from e-print archive] [from PRB online].

30

E. Wu, G. Ceder, and A. van de Walle.
Using bond-length-dependent transferable force constants to predict vibrational entropies in Au-Cu, Au-Pd, and Cu-Pd alloys.
Phys. Rev. B, 67:134103, 2003.
Download: [from e-print archive] [from PRB online].

31

B. Burton and A. van de Walle.
First-principles-based calculations of the CaCO$_3$-MgCO$_3$ and CdCO$_3$-MgCO$_3$ subsolidus phase diagrams.
Physics and Chemistry of Minerals, 30:88, 2003.
Download: [from Springer].

32

D. Morgan, B. Wang, G. Ceder, and A. van de Walle.
First-principles study of magnetism in spinel MnO$_2$.
Phys. Rev. B, 67:134404, 2003.
Download: [From PRB online].

33

D. Balachandran, D. Morgan, G. Ceder, and A. van de Walle.
First-principles study of the structure of stoichiometric and Mn-deficient MnO$_2$.
J. of Solid State Chemistry, 173:462, 2003.
Download: [From doi].

34

A. van de Walle and G. Ceder.
The effect of lattice vibrations on substitutional alloy thermodynamics.
Rev. Mod. Phys., 74:11, 2002.
Download: [from e-print archives] [from RMP online] [errata].

35

A. van de Walle, M. Asta, and G. Ceder.
The Alloy Theoretic Automated Toolkit: A user guide.
CALPHAD Journal, 26:539, 2002.
Download: [from e-print archive] [from ScienceDirect].

36

A. van de Walle and G. Ceder.
Automating first-principles phase diagram calculations.
Journal of Phase Equilibria, 23:348, 2002.
Download: [from e-print archives] [PDF 1173 KB] [PDF 2701 KB] [from Science Direct] [paper errata (preprint ok)].

37

A. van de Walle and M. Asta.
Self-driven lattice-model monte carlo simulations of alloy thermodynamic properties and phase diagrams.
Modelling Simul. Mater. Sci. Eng., 10:521, 2002.
Download: [from e-print archives] [from MSMSE online].

38

A. van de Walle and M. Asta.
First-principle investigation of perfect and diffuse anti-phase boundaries in hcp-based Ti-Al alloys.
Metallurgical and Materials Transactions A, 33A:735, 2002.
Download: [from eprint archive] [from Science Direct].

39

G. Ghosh, A. van de Walle, M. Asta, and G.B. Olson.
Phase stability of the Hf-Nb system: From first-principles to calphad.
CALPHAD Journal, 26:491, 2002.
Download: [from ScienceDirect].

40

D. Morgan, D. Balachandran, G. Ceder, and A. van de Walle.
A drastic influence of point defects on phase stability in MnO$_2$.
In M. Greenblatt, M.A. Alario-Franco, M.S. Whittingham, and G. Rohrer, editors, MRS Proceedings, volume 755, pages DD2.8-1, 2002.
Download: [From MRS site].

41

H. Ramalingam, M. Asta, A. van de Walle, and J. J. Hoyt.
Atomic-scale simulation study of equilibrium solute adsorption at alloy solid-liquid interfaces.
Interface Science, 10:149, 2002.
Download: [from Kluwer Online].

42

A. van de Walle and G.Ceder.
First-principles computation of the vibrational entropy of ordered and disordered Pd$_3$V.
Phys. Rev. B, 61:5972, 2000.
Download: [from e-print archives] [from PRB online].

43

D. Morgan, A. van de Walle, G. Ceder, J. D. Althoff, and D. de Fontaine.
Vibrational thermodynamics: coupling of chemical order and size effects.
Modelling Simul. Mater Sci Eng., 8:295, 2000.
Download: [PDF] [MSMSE online].

44

A. van de Walle and G. Ceder.
Correcting overbinding in LDA calculations.
Phys. Rev. B, 59:14992, 1999.
Download: [from e-print archives] [from PRB online].

45

A. van de Walle, G. Ceder, and U. V. Waghmare.
First-principles computation of the vibrational entropy of ordered and disordered Ni$_3$Al.
Phys. Rev. Lett., 80:4911, 1998.
Download: [from e-print archive] [from PRL online].

46

A. van de Walle, C. Tricot, and M. Gerspacher.
Modeling carbon black reinforcement in rubber compound.
Kautschuk Gummi Kunststoffe, 49:172, 1996.
Download: [gzipped PS] [PDF].