Mv
M.A. van Huis
54 records found
1
Authored
Although Fe(2)C and Fe(2)N are technologically important materials, the exact nature of the chemical bonding of C and N atoms and the related impact on the electronic properties are at present unclear. Here, results of first-principles electronic structure calculations for Fe(2)X
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Molecular dynamics simulations are performed on capped and uncapped PbSe nanocrystals, employing newly developed classical interaction potentials Here, we show that two uncapped nanocrystals fuse efficiently via direct surface attachment, even if they are initially misaligned In
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The thermal evolution of a collection of heterogeneous CdSe-Au nanosystems (Au-decorated CdSe nanorods, networks, vertical assemblies) prepared by wet-chemical approaches was monitored in situ in the transmission electron microscope. In contrast to interfaces that are Formed duri
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The characterisation of nanoparticle structures is the first step towards understanding and optimising their utility in important technological applications such as catalysis. Using newly developed in-situ transmission electron microscopy (TEM) specimen holders, the temperature d
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Recently designed advanced in-situ specimen holders for transmission electron microscopy (TEM) have been used in studies of gold nanoparticles. We report results of variable temperature TEM experiments in which structural transformations have been correlated with specimen tempera
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First-principles' calculations of GGA and GGA - U type have been performed for gamma-Fe23C6, a complex iron carbide with 116 atom in the unit cell GGA results were found to be in better agreement with experimental data than GGA + U results Various occupancies for Wyckoff position
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A long-standing challenge in physics is to understand why cementite is the predominant carbide in steel. Here we show that the prevalent formation of cementite can be explained only by considering its stability at elevated temperature. A systematic highly accurate quantum mechani
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Surface energies of the distinct facets of nanocrystals are an important factor in the free energy and hence determine the nanocrystal morphology, chemical and physical properties, and even interparticle dipole interactions. Here we investigate the stability and atomic structure
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