Andrew 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…
PurchaseDamian 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…
PublishedAndrew 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…
PreprintDamian Sobieraj Jan S. Wróbel Mark R. Gilbert Andrey Litnovsky Felix Klein Krzysztof J. Kurzydłowski Duc Nguyen-Manh
W-Cr-Y smart alloys are potential material candidates for plasma facing components due to their protective behaviour during the loss-of-coolant accident (LOCA), while maintaining beneficial properties of W during the normal operation of the fusion power plant. During plasma exposure the lighter alloying elements are preferentially sputtered at t…
PreprintDamian Sobieraj Jan S. Wróbel Tomasz Rygier Krzysztof J. Kurzydłowski Osman El Atwani Arun Devaraj Enrique Martinez Saez Duc Nguyen-Manh
The development of High-Entropy Alloys (HEAs) focuses on exploring compositional regions in multicomponent systems with all alloy elements in equal or near-equal atomic concentrations. Initially it was based on the main idea that high mixing configurational entropy contributions to the alloy free energy could promote the formation of a single so…
Preprint Published