Related papers: Interatomic Fe-H potential for irradiation and emb…
Hydrogen embrittlement remains a critical challenge in structural and electronic applications of copper (Cu) but its mechanism is still not fully understood. In this study, we combine density functional theory (DFT) and bond-order potential…
The current energy transition imposes a rapid implementation of energy storage systems with high energy density and eminent regeneration and cycling efficiency. Metal hydrides are potential candidates for generalized energy storage, when…
By fitting to a database of ab-initio forces and energies, we can extract pair potentials for alloys, with a simple six-parameter analytic form including Friedel oscillations, which give a remarkably faithful account of many complex…
Hydrogen embrittlement is a prime cause of several degradation effects in metals. Since grain boundaries (GBs) act efficiently as sinks for hydrogen atoms, H is thought to segregate in these regions, affecting the local formation of…
The spectrum of atomic hydrogen has long been viewed as a Rosetta stone that bears the key to decode the writings of quantum mechanics in a vast variety of physical, chemical, and biological systems. Here, we show that, in addition to its…
A transferable tight-binding potential has been constructed for heteroatomic systems containing carbon and hydrogen. The electronic degree of freedom is treated explicitly in this potential using a small set of transferable parameters which…
Interatomic potentials have been widely used in atomistic simulations such as molecular dynamics. Recently, frameworks to construct accurate interatomic potentials that combine a systematic set of density functional theory (DFT)…
An application of the tight binding approximation is presented for the description of electronic structure and interatomic force in magnetic iron, both pure and containing hydrogen impurities. We assess the simple canonical d-band…
Using ab-initio density functional theory we study the role of interstitial hydrogen on the energetics of the phase transformation of iron from bcc to hcp along Bain's pathway. The impurity creates an internal stress field that can be…
We report the results of experimental investigations on structural, magnetic, resistivity, caloric properties of Fe$_2$RhZ (Z=Si,Ge) along with \textit{ab-initio} band structure calculations using first principle simulations. Both these…
Structural defects in materials such as vacancies, grain boundaries, and dislocations may trap hydrogen and a local accumulation of hydrogen at these defects can lead to the degradation of the materials properties. An important aspect in…
In this paper, based on the effective intermolecular potential with well separated density and configuration contributions and the definition of the isothermal bulk modulus, we derive two similar equations of state dedicated to describe…
When H, the lightest, smallest and most abundant atom in the universe, makes its way into a high-strength alloy (>650 MPa), the material's load-bearing capacity is abruptly lost. This phenomenon, known as H embrittlement, was responsible…
Large scale atomistic simulations with suitable interatomic potentials are widely employed by scientists or engineers of different areas. Quick generation of high-quality interatomic potentials is of urgent need under present circumstances,…
Hydrogen as a fuel can be stored safely with high volumetric density in metals. It can, however, also be detrimental to metals causing embrittlement. Understanding fundamental behavior of hydrogen at atomic scale is key to improve the…
We calculate from first principles the electronic structure, relaxation and magnetic moments in small Fe particles, applying the numerical local orbitals method in combination with norm-conserving pseudopotentials. The accuracy of the…
Ab initio calculations have been performed to clarify the primary behaviors of He atoms in vanadium and to generate the database for the development of the interatomic potential for V-He system within the framework of the"s-band"model.The…
Tungsten is a promising candidate material in fusion energy facilities. Molecular dynamics (MD) simulations reveal the atomistic scale mechanisms, so they are crucial for the understanding of the macroscopic property deterioration of…
Simulations at the atomic scale provide a direct and effective way to understand the mechanical properties of materials. In the regime of classical mechanics, simulations for the thermodynamic properties of metals and alloys can be done by…
The combined structural and electronic complexity of iron oxides poses many challenges to atomistic modeling. To leverage limitations in terms of the accessible length and time scales, one requires a physically justified interatomic…