Effective Work Functions of the Elements: Database, Most probable value, Previously recommended value, Polycrystalline thermionic contrast, Change at critical …
H Kawano - Progress in surface science, 2022 - Elsevier
As a much-enriched supplement to the previous review paper entitled the “Effective work
functions for ionic and electronic emissions from mono-and polycrystalline surfaces”[Prog …
functions for ionic and electronic emissions from mono-and polycrystalline surfaces”[Prog …
Achieving DFT accuracy with a machine-learning interatomic potential: Thermomechanics and defects in bcc ferromagnetic iron
We show that the Gaussian Approximation Potential (GAP) machine-learning framework can
describe complex magnetic potential energy surfaces, taking ferromagnetic iron as a …
describe complex magnetic potential energy surfaces, taking ferromagnetic iron as a …
Nanoscale MXene interlayer and substrate adhesion for lubrication: a density functional theory study
Understanding the interlayer interaction at the nanoscale in two-dimensional (2D) transition
metal carbides and nitrides (MXenes) is important to improve their exfoliation/delamination …
metal carbides and nitrides (MXenes) is important to improve their exfoliation/delamination …
Embedded-atom potential for Fe and its application to self-diffusion on Fe (1 0 0)
H Chamati, NI Papanicolaou, Y Mishin… - Surface Science, 2006 - Elsevier
We have constructed an embedded-atom potential for Fe by fitting to both experimental and
first-principles results. The potential reproduces with satisfactory accuracy the lattice …
first-principles results. The potential reproduces with satisfactory accuracy the lattice …
Nanowires: properties, applications and synthesis via porous anodic aluminium oxide template
J Sarkar, GG Khan, A Basumallick - Bulletin of Materials Science, 2007 - Springer
Quasi one-dimensional nanowires possess unique electrical, electronic, thermoelectrical,
optical, magnetic and chemical properties, which are different from that of their parent …
optical, magnetic and chemical properties, which are different from that of their parent …
Interatomic potentials for hydrogen in –iron based on density functional theory
We present two interatomic potentials for hydrogen in α–iron based on the embedded atom
method potentials for iron developed by Mendelev [Philos. Mag. 83, 3977 (2003)] and …
method potentials for iron developed by Mendelev [Philos. Mag. 83, 3977 (2003)] and …
Structural, electronic, and magnetic properties of bcc iron surfaces
P Błoński, A Kiejna - Surface science, 2007 - Elsevier
Trends in atomic multilayer relaxations, surface energy, electronic work function, and
magnetic structure of several low-Miller-index surfaces of iron are investigated employing …
magnetic structure of several low-Miller-index surfaces of iron are investigated employing …
Revealing the novel fracture mechanism of the interfaces of TiB2/Fe composite from a first principles investigation
We investigate the atomic structures, chemical bonding, stability and fracture mechanism of
B-and Ti-terminated incoherent TiB 2 (0001)/Fe (111) and semi-coherent TiB 2 (0001)/Fe …
B-and Ti-terminated incoherent TiB 2 (0001)/Fe (111) and semi-coherent TiB 2 (0001)/Fe …
Analytic bond-order potential for bcc and fcc iron—comparison with established embedded-atom method potentials
A new analytic bond-order potential for iron is presented that has been fitted to experimental
data and results from first-principles calculations. The angular-dependent functional form …
data and results from first-principles calculations. The angular-dependent functional form …
The surface energy and stress of metals
JY Lee, MPJ Punkkinen, S Schönecker, Z Nabi… - Surface Science, 2018 - Elsevier
We investigated surface properties of metals by performing first-principles calculations. A
systematic database was established for the surface relaxation, surface energy (γ), and …
systematic database was established for the surface relaxation, surface energy (γ), and …