Jie Hou Duc Nguyen-Manh Jun Song
We present a computational study employing Object Kinetic Monte Carlo simulations to investigate the behavior of D in self-irradiated Mo samples. Our simulations reveal that vacancy clusters contributing significantly to D diffusion, trapping, and desorption behavior. It is found that vacancy clusters play an important role in slowing the diffusion…
PreprintJacob B.J. Chapman Mark. R. Gilbert Duc Nguyen-Manh
Materials within a viable D-T fusion power-plant will be subject to hydrogen isotope permeation through implantation, adsorption and transmutation. Hydrogen is known to have low solubility in iron but irradiation-induced defects such as vacancies can strongly trap multiple hydrogen atoms. Tritium breeding blankets will be required to compensate for…
PreprintAndrew M. Alvarado Chanho Lee Jan S. Wróbel Damian Sobieraj Duc Nguyen-Manh Jonathan D. Poplawsky Saryu Jindal Fensin Enrique Martinez Osman El-Atwani
Short-range order (SRO) in multicomponent concentrated alloys affects their mechanical response. Hence, is paramount to understand how composition modifies the chemical ordering in the system to design materials with optimal properties. We present here a methodology to predict the SRO and thermodynamic properties in chemically complex systems and a…
PurchaseMatthew J. Lloyd Jack Haley Bethany Jim Robert Abernethy Mark R. Gilbert Enrique Martinez Osman El-Atwani Duc Nguyen-Manh Michael P. Moody Paul A. J, Bagot David E. J. Armstrong
In this study, we compare the formation of radiation induced defects in W and W-Re-Os alloys, exposed to an equivalent dose of self-ion and neutron irradiation. Transmutation reactions in the neutron irradiated material are simulated in the ion implanted materials by alloying with representative quantities of Re and Os (1.4 and 0.1 at.% respecti…
PublishedDaniel R. Mason Duc Nguyen-Manh Victor W. Lindblad Fredric G. Granberg Mikhail Yu. Lavrentiev
We describe the parameterization of a tungsten-hydrogen empirical potential designed for use with large-scale molecular dynamics simulations of highly irradiated tungsten containing hydrogen isotope atoms, and report test results. Particular attention has been paid to getting good elastic properties, including the relaxation volumes of small def…
PublishedYichen Qian Mark R. Gilbert Lucile Dezerald Duc Nguyen-Manh David Cereceda
Tungsten (W) is considered a leading candidate for structural and functional materials in future fusion energy devices. The most attractive properties of tungsten for magnetic and inertial fusion energy reactors are its high melting point, high thermal conductivity, low sputtering yield, and low long-term disposal radioactive footprint. However, t…
Preprint PublishedDamian Sobieraj Jan S. Wróbel Mark R. Gilbert Andrey Litnovsky Krzysztof J. Kurzydłowski Duc Nguyen-Manh
Spinodal phase separation in SMART materials based on binary W-Cr with alloying 1 elements Y and Zr is systematically investigated by a combination of Density Functional Theory with Cluster Expansion Hamiltonian and large-scale Monte Carlo simulations with thermodynamic integration. Comparing alloying of Zr with those from Y, it is shown that there…
PublishedMark Fedorov Jan S. Wróbel Andrew J. London Krzysztof J. Kurzydłowski Chu-Chun Fu Tonči Tadić Sergei L. Dudarev Duc Nguyen-Manh
Using exchange Monte Carlo (MC) simulations based on an ab initio-parameterized Cluster Expansion (CE) model, we explore the phase stability of low-Cr Fe-Cr alloys as a function of vacancy (Vac), carbon, and nitrogen interstitial impurity content. To parameterise the CE model, we perform density functional theory calculations for more than 1600 …
Preprint PublishedO. El Atwani H.T. Vo M. Tunes C. Lee A. Alvarado N. Krienke J. Poplawsky A.A. Kohnert J. Gigax W.-Y. Chen M. Li Y. Wang J.S. Wróbel Duc Nguyen-Manh J.K.S. Baldwin U. Tukac E. Aydogan S. Fensin E. Martinez
In the quest of new materials that can withstand severe irradiation and mechanical extremes for advanced applications (e.g. fission reactors, fusion devices, space applications, etc), design, prediction and control of advanced materials beyond current material designs become a paramount goal. Here, though a combined experimental and simula…
PreprintAndrew M. Alvarado Hi Vo Tin Jan S. Wr´obel Damian Sobieraj Duc Nguyen-Manh Saryu Jindal Fensin Enrique Martinez Osman El-Atwani
We present a Density Functional Theory-based cluster expansion model to predict the configurational energy of a multicomponent W-Ta-Cr-V-Hf quinary alloy. Coupled with Monte Carlo simulations we show that the model reproduces experimental observations. We analyze the thermodynamic properties of the W.31Ta.34Cr.05V.27Hf.03 system and observe two ph…
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