Atomistic simulations of pipe diffusion in bcc transition metals
Diffusion along dislocations, the so-called pipe diffusion (PD), may significantly contribute to
self-diffusion in plastically deformed materials. In this work, we carry out a comprehensive …
self-diffusion in plastically deformed materials. In this work, we carry out a comprehensive …
Atomic-scale observation of premelting at 2D lattice defects inside oxide crystals
Since two major criteria for melting were proposed by Lindemann and Born in the early
1900s, many simulations and observations have been carried out to elucidate the …
1900s, many simulations and observations have been carried out to elucidate the …
Angular-dependent interatomic potential for large-scale atomistic simulation of iron: Development and comprehensive comparison with existing interatomic models
The development of classical interatomic potential for iron is a quite demanding task with a
long history background. A new interatomic potential for simulation of iron was created with …
long history background. A new interatomic potential for simulation of iron was created with …
Angular-dependent interatomic potential for large-scale atomistic simulation of W-Mo-Nb ternary alloys
We present a new classical interatomic potential designed for simulation of the W-Mo-Nb
system. The angular-dependent format of the potential allows for reproduction of many …
system. The angular-dependent format of the potential allows for reproduction of many …
A ternary EAM interatomic potential for U–Mo alloys with xenon
A new interatomic potential for a uranium–molybdenum system with xenon is developed in
the framework of an embedded atom model using a force-matching technique and a dataset …
the framework of an embedded atom model using a force-matching technique and a dataset …
Interatomic potential for uranium in a wide range of pressures and temperatures
Using the force-matching method we develop an interatomic potential that allows us to study
the structure and properties of α-U, γ-U and liquid uranium. The potential is fitted to the …
the structure and properties of α-U, γ-U and liquid uranium. The potential is fitted to the …
Investigation on the efficiency and accuracy of methods for calculating melting temperature by molecular dynamics simulation
YC Zou, SK **ang, CD Dai - Computational Materials Science, 2020 - Elsevier
Finding the efficient and accurate schemes to calculate the melting temperature is important
for molecular dynamics simulation. We propose a modified void method based on …
for molecular dynamics simulation. We propose a modified void method based on …
Disordering complexion transition of grain boundaries in bcc metals: Insights from atomistic simulations
Complexion transitions (CTs) of grain boundaries (GBs) have been a subject of extensive
discussions in the last years, but many aspects of this phenomenon are still unclear. Here …
discussions in the last years, but many aspects of this phenomenon are still unclear. Here …
Optimized interatomic potential for study of structure and phase transitions in Si-Au and Si-Al systems
Metal-semiconductor nanostructures are key objects for multifunctional electronics and
optical design. We report a new interatomic potential for atomistic simulation of a ternary Si …
optical design. We report a new interatomic potential for atomistic simulation of a ternary Si …
Atomistic Modeling of Warm Dense Matter in the Two‐Temperature State
Warm dense matter is the state between the heated condensed matter and plasma. The
importance of the development of warm dense matter theoretical description is determined …
importance of the development of warm dense matter theoretical description is determined …