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Krista G. Steenbergen (MU Marsden Postdoctoral Fellow)
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Centre for Theoretical Chemistry and Physics
Bob Tindall Bldg., NZ Institute for Advanced Study
Massey University (Albany Campus)
Private Bag 102904
North Shore MSC, Auckland
New Zealand
Phone +64 9 414 0800 ext. 43635
Email: K.G.Steenbergen@massey.ac.nz
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Research interests:
- nanoscale materials for energy and catalytic applications
- computational material science, from bulk to nanoscale
- thermodynamic properties of materials
- phase transitions
- material properties under pressure
- polymorphism in metals
Research profiles:
Current research graphics:
Graphic illustrating the thermodynamic principles of the 'interface pinning' method for bulk melting (developed by U. Pedersen). We utilze this clever method for first-principles simulations of bulk mercury melting.
Publications:
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K.G. Steenbergen, E. Pahl, P. Schwerdtfeger. "Accurate, Large-Scale Density Functional Melting of Hg: Relativistic Effects Decrease Melting Temperature by 160 K", J. Phys. Chem. Lett. 8, 1407-1412 (2017).
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T. Shimizu, M.V. Luong,..., K.G. Steenbergen, P. Schwerdtfeger. "High pressure band gap modification of LiCaAlF6", Apl. Phys. Lett. 110, 141902 (2017).
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M.V. Luong, ..., K.G. Steenbergen, P. Schwerdtfeger. "First-principles calculations of electronic and optical properties of LiCaAlF6 and LiSrAlF6 crystals as VUV to UV solid-state laser materials", Opt. Mater. 65, 15-20 (2017).
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K.G. Steenbergen, N. Gaston. "A 2D liquid structure explains the elevated melting temperatures of gallium nanoclusters", Nano Lett. 16, 21-26 (2016).
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K.G. Steenbergen, J.L. Kern, Z. Wang, W.H. Thompson, B.B. Laird. "Tunability of Gas-Expanded Liquids Under Confinement: Phase Equilibrium and Transport Properties of Ethylene-Expanded Methanol in Mesoporous Silica", J. Phys. Chem. C 120, 5010-5019 (2016).
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K.G. Steenbergen, N. Gaston. "Quantum Size Effects in the Size--Temperature Phase Diagram of Gallium: Structural Characterization of Shape-Shifting Clusters", Chem. Eur. J. 21, 2862-2869 (2015).
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D. Trawny, P. Schlexer, K. Steenbergen, J.P. Rabe, B. Paulus, H. Reissig. "Dense or Porous Packing? 2D-Self-Assembly of Star-Shaped Mono-, Bi-, and Terpyridine Derivatives", Chem. Phys. Chem. 16, 949-953 (2015).
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U. Ojha, K.G. Steenbergen, N. Gaston. "Al20+ does melt, albeit above the bulk melting temperature of aluminium", Phys. Chem. Chem. Phys. 17, 3741 (2015).
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K.G. Steenbergen, N. Gaston, C. Müller, B. Paulus. "Method of increments for the halogen molecular crystals: Cl, Br and I", J. Chem. Phys. 141, 124707 (2014).
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K.G. Steenbergen, N. Gaston. "Two worlds collide: Image analysis methods for quantifying structural variation in cluster molecular dynamics", J. Chem. Phys. 140, 064102 (2014).
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K.G. Steenbergen, N. Gaston. "Geometrically induced melting variation in gallium clusters from first-principles", Phys. Rev. B 88, 161402(R) (2013).
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K.G. Steenbergen, N. Gaston. "First-principles melting of gallium clusters down to nine atoms: structural and electronic contributions to melting", Phys. Chem. Chem. Phys. 15, 15325 (2013).
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U. Ojha, K.G. Steenbergen, N. Gaston. "How a single aluminum atom makes a difference to gallium: first-principles simulations of bimetallic cluster melting", J. Chem. Phys. 139, 094309 (2013).
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K.G. Steenbergen, D. Schebarchov, N. Gaston. "Electronic effects on the melting of small gallium clusters", J. Chem. Phys. 137, 144307 (2012).
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