248 citations · 294 across the 7 of their papers we have counts for
7 papers
Interatomic Fe-Cr potential for modeling kinetics on Fe surfaces
Pekko Kuopanportti, Matti Ropo, Daniel Holmberg +4
To enable accurate molecular dynamics simulations of iron-chromium alloys with surfaces, we develop, based on density-functional-theory (DFT) calculations, a new interatomic Fe-Cr…
MatD3: A Database and Online Presentation Package for Research Data Supporting Materials Discovery, Design, and Dissemination
Raul Laasner, Xiaochen Du, Aditya Tanikanti +5
The discovery of new materials as well as the determination of a vast set of materials properties for science and technology is a fast growing field of research, with contributions…
Segregation, precipitation, and α-α' phase separation in Fe-Cr alloys: a multi-scale modelling approach
A. Kuronen, M. H. Heinonen, S. Granroth +10
Segregation, precipitation, and phase separation in Fe-Cr systems is investigated. Monte Carlo simulations using semiempirical interatomic potential, first-principles total energy…
First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids
Matti Ropo, Markus Schneider, Carsten Baldauf +1
We present a structural data set of the 20 proteinogenic amino acids and their amino-methylated and acetylated (capped) dipeptides. Different protonation states of the backbone (un…
Density-functional investigation of molecular graphene: CO on Cu(111)
Matti Ropo, Sami Paavilainen, Jaakko Akola +1
Man-made artificial graphene has attracted significant attention in the past few years due to the possibilities to construct designer Dirac fermions with unexpected topological pro…
Magnetic origin of chemical balance in alloyed Fe-Cr stainless steels: first-principles and Ising model study
E. Airiskallio, E. Nurmi, I. J. Väyrynen +5
Iron-chromium forms the basis of most of the stainless steel grades in the markets. Recently new insights into the physical and chemical properties of Fe-Cr based alloys have been…