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Zhou, Xiaowang

Publications and source records attributed to Zhou, Xiaowang.

42 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Molecular Statics Analyses of Thermodynamics and Kinetics of Hydrogen Cottrell Atmosphere Formation Around Edge Dislocations in Aluminum

Aluminum alloys are being explored as lightweight structural materials for use in hydrogen-containing environments. In this paper, to understand hydrogen effects on deformation, we perform molecular statics studies of the hydrogen Cottrell atmosphere around edge dislocations in aluminum. First, we calculate the hydrogen binding energies at all interstitial sites in a periodic aluminum crystal containing an edge dislocation dipole. This allows us to use the Boltzmann equation to quantify the hydrogen Cottrell atmosphere. Based on these binding energies, we then construct a continuum model to study the kinetics of the hydrogen Cottrell atmosphere formation. Finally, we compare our results with existing theories and discuss the effects of hydrogen on deformation of aluminum-based alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2020

New pair style for molecular dynamics package LAMMPS

This pair style will enable molecular dynamics simulations of hydrogen interaction with Fe-C steels. No such simulations are possible without such a pair style. This is significant because Fe-C steels are the most commonly used steels and improving their resistance to hydrogen embrittlement has attracted wide interests. SAND2020-12230 M Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Zhou, Xiaowang↗
DOE OSTI2020

Review and construction of interatomic potentials for molecular dynamics studies of hydrogen embrittlement in Fe─C based steels

Abstract Reducing hydrogen embrittlement in the low‐cost Fe─C based steels have the potential to significantly impact the development of hydrogen energy technologies. Molecular dynamics studies of hydrogen interactions with Fe─C steels provide fundamental information about the behavior of hydrogen at microstructural length scales, although such studies have not been performed due to the lack of an Fe─C─H ternary interatomic potential. In this work, the literature on interatomic potentials related to the Fe─C─H systems are reviewed with the aim of constructing an Fe─C─H potential from the published binary potentials. We found that Fe─C, Fe─H, and C─H bond order potentials exist and can be combined to construct an Fe─C─H ternary potential. Therefore, we constructed two such Fe─C─H potentials and demonstrate that these ternary potentials can reasonably capture hydrogen effects on deformation characteristics and deformation mechanisms for a variety of microstructural variations of the Fe─C steels, including martensite that results from γ to α phase transformation, and pearlite that results from the eutectic formation of the Fe 3 C cementite compound.

Zhou, Xiaowang↗
NASA NTRS2002

Apparatus and method for intra-layer modulation of the material deposition and assist beam and the multilayer structure produced therefrom

A method of producing a multilayer structure that has reduced interfacial roughness and interlayer mixing by using a physical-vapor deposition apparatus. In general the method includes forming a bottom layer having a first material wherein a first plurality of monolayers of the first material is deposited on an underlayer using a low incident adatom energy. Next, a second plurality of monolayers of the first material is deposited on top of the first plurality of monolayers of the first material using a high incident adatom energy. Thereafter, the method further includes forming a second layer having a second material wherein a first plurality of monolayers of the second material is deposited on the second plurality of monolayers of the first material using a low incident adatom energy. Next, a second plurality of monolayers of the second material is deposited on the first plurality of monolayers of the second material using a high incident adatom energy.

Wadley, Hadyn N. G.↗