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van de Walle, Axel
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ResearcherID: L-5676-2013
URL: http://www.researcherid.com/rid/L-5676-2013
Subject: Chemistry; Crystallography; Energy & Fuels; Engineering; Materials Science; Metallurgy & Metallurgical Engineering; Physics
ORCID: http://orcid.org/0000-0002-3415-1494
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This list contains papers that I have authored.

publication(s)  
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1. Title: Combined computational and experimental investigation of the refractory properties of La2Zr2O7
Author(s): Hong, Qi-Jun; Ushakov, Sergey V.; Navrotsky, Alexandra; et al.
Source: Acta Materialia Volume: 84 Pages: 275-282 Published: FEB 1 2015
Times Cited: 0
DOI: 10.1016/j.actamat.2014.10.026
added
09-Mar-15
2. Title: Ab initio calculation of anisotropic interfacial excess free energies
Author(s): van de Walle, A.; Hong, Q.; Miljacic, L.; et al.
Source: Physical Review B Volume: 89 Issue: 18 Published: MAY 2 2014
Times Cited: 0
DOI: 10.1103/PhysRevB.89.184101
added
03-Oct-14
3. Title: Adaptive cluster expansions and redox-dependent atomic ordering
Author(s): Dalach, P.; Ellis, D. E.; van de Walle, A.
Source: Computational Materials Science Volume: 83 Pages: 207-211 Published: FEB 2014
Times Cited: 0
DOI: 10.1016/j.commatsci.2013.10.013
added
08-Feb-14
4. Title: Defect- Controlled Electronic Properties in AZn2Sb2 Zintl Phases
Author(s): Pomrehn, Gregory S.; Zevalkink, Alex; Zeier, Wolfgang G.; et al.
Source: Angewandte Chemie-International Edition Volume: 53 Issue: 13 Pages: 3422-3426 Published: MAR 24 2014
Times Cited: 5
DOI: 10.1002/anie.201311125
added
11-Jun-14
5. Title: First-principles study of interfacial boundaries in Ni-Ni3Al
Author(s): Woodward, C.; van de Walle, A.; Asta, M.; et al.
Source: Acta Materialia Volume: 75 Pages: 60-70 Published: AUG 15 2014
Times Cited: 0
DOI: 10.1016/j.actamat.2014.04.056
added
03-Oct-14
6. Title: Simulations provide a rare look at real melting
Author(s): van de Walle, Axel
Source: Science Volume: 346 Issue: 6210 Pages: 704-705 Published: NOV 7 2014
Times Cited: 0
DOI: 10.1126/science.1259685
added
25-Dec-14
7. Title: Accelerated molecular dynamics through stochastic iterations and collective variable based basin identification
Author(s): Tiwary, Pratyush; van de Walle, Axel
Source: Physical Review B Volume: 87 Issue: 9 Published: MAR 18 2013
Times Cited: 10
DOI: 10.1103/PhysRevB.87.094304
added
30-Oct-13
8. Title: Efficient stochastic generation of special quasirandom structures
Author(s): van de Walle, A.; Tiwary, P.; de Jong, M.; et al.
Source: Calphad-Computer Coupling of Phase Diagrams and Thermochemistry Volume: 42 Pages: 13-18 Published: SEP 2013
Times Cited: 19
DOI: 10.1016/j.calphad.2013.06.006
added
30-Oct-13
9. Title: Methods for First-Principles Alloy Thermodynamics
Author(s): van de Walle, Axel
Source: Jom Volume: 65 Issue: 11 Pages: 1523-1532 Published: NOV 2013
Times Cited: 3
DOI: 10.1007/s11837-013-0764-3
added
29-Jan-14
10. Title: Solid-liquid coexistence in small systems: A statistical method to calculate melting temperatures
Author(s): Hong, Qi-Jun; van de Walle, Axel
Source: Journal of Chemical Physics Volume: 139 Issue: 9 Published: SEP 7 2013
Times Cited: 5
DOI: 10.1063/1.4819792
added
29-Jan-14
publication(s)  
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