Ab-initio Investigation of Hydrogen Trap State by Cementite in bcc-Fe
نویسندگان
چکیده
منابع مشابه
Ab initio study of planar faults in bcc Fe and Mo
The ratio of a generalized stacking-fault (GSF) energy and a free surface energy is an important parameter to describe the brittle versus ductile behavior of materials [1]. However, GSF energy values calculated with different empirical potentials are scattered over a wide range, depending on the selected poentials [2,3]. In this study, we calculated the GSF energies of Fe and Mo, by using quant...
متن کاملAb initio investigation of ammonia-borane complexes for hydrogen storage.
The structural, electronic, and thermodynamic properties of ammonia-borane complexes with varying amounts of hydrogen have been characterized by first principles calculations within density functional theory. The calculated structural parameters and thermodynamic functions (free energy, enthalpy and entropy) were found to be in good agreement with experimental and quantum chemistry data for the...
متن کاملFe encapsulation by silicon clusters: Ab initio electronic structure calculations
Ab initio electronic structure calculations based on density functional theory are performed for SinFe clusters to determine stable structures. Our results show that these clusters can form the building block for Feencapsulated Si-nanotubes. The Si10Fe and Si12Fe clusters are found to be very stable, exhibiting large charge transfer, and can lead to Si-based nanotubes of the types Si5nFen21 and...
متن کاملAb initio calculations of the hydrogen bond
Recent x-ray Compton scattering experiments in ice have provided useful information about the quantum nature of the interaction between H2O monomers. The hydrogen bond is characterized by a certain amount of charge transfer which could be determined in a Compton experiment. We use ab initio simulations to investigate the hydrogen bond in H2O structures by calculating the Compton profile and rel...
متن کاملAn Ab initio Investigation of Pyrene Electronic Structure
Polycyclic aromatic hydrocarbons (PAHs) are a class of compounds consisting of more than twobenzene rings fused in a linear, angular, or clustered arrangement and do not contain hetero atomsor carry subsistent. PAHs originate from various sources. They are primarily formed byincomplete combustion of carbon-containing fuels such as wood, coal, diesel, fat, or tobacco. Thepresent study reports an...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: ISIJ International
سال: 2013
ISSN: 0915-1559,1347-5460
DOI: 10.2355/isijinternational.53.709