Theory of disordered materials

Amanda Ehn, Björn Alling, Igor Abrikosov (2023) First-principles theory of the pressure-induced invar effect in FeNi alloys Physical Review B, Vol. 107, Article 104422

Luis Casillas-Trujillo, Björn Alling (2023) Effect of magnetic disorder on Cr interaction with 1/2 < 111 > screw dislocations in bcc iron Journal of Applied Physics, Vol. 133, Article 125103

Tinnakorn Saelee, Suphawich Boonchuay, Attachai Sriwattana, Meena Rittiruam, Patcharaporn Khajondetchairit, Supareak Praserthdam, Annop Ektarawong, Björn Alling, Piyasan Praserthdam (2023) On the enhanced performance of Pt-based high-entropy alloys catalyst during water-gas shift reaction: A density functional theory study Applied Surface Science, Vol. 623, Article 157023

A. Ektarawong, E. Johansson, T. Pakornchote, T. Bovornratanaraks, Björn Alling (2023) Boron vacancy-driven thermodynamic stabilization and improved mechanical properties of AlB2-type tantalum diborides as revealed by first-principles calculations Journal of Physics: Materials, Vol. 6, Article 025002

Meena Rittiruam, Sorawee Setasuban, Jakapob Noppakhun, Tinnakorn Saelee, Annop Ektarawong, Nuttanon Aumnongpho, Suphawich Boonchuay, Patcharaporn Khajondetchairit, Supareak Praserthdam, Björn Alling, Piyasan Praserthdam (2023) First-Principles Density Functional Theory and Machine Learning Technique for the Prediction of Water Adsorption Site on PtPd-Based High-Entropy-Alloy Catalysts Advanced Theory and Simulations, Vol. 6, Article 2200926

Janella Salamania, Katherine Calamba Kwick, Davide Giuseppe Sangiovanni, Ferenc Tasnadi, Igor A. Abrikosov, Lina Rogström, Lars Johnson, Magnus Odén (2023) High-resolution STEM investigation of the role of dislocations during decomposition of Ti1-xAlxNy Scripta Materialia, Vol. 229, Article 115366

Henrik Levämäki, Florian Bock, Davide Sangiovanni, Lars J. S. Johnson, Ferenc Tasnadi, Rickard Armiento, Igor Abrikosov (2023) HADB: A materials-property database for hard-coating alloys Thin Solid Films, Vol. 766, Article 139627

Davide Gambino, Johan Klarbring, Björn Alling (2023) Phase stability of Fe from first principles: Atomistic spin dynamics coupled with ab initio molecular dynamics simulations and thermodynamic integration Physical Review B, Vol. 107, Article 014102

D. Torsello, Davide Gambino, L. Gozzelino, A. Trotta, F. Laviano (2023) Expected radiation environment and damage for YBCO tapes in compact fusion reactors Superconductors Science and Technology, Vol. 36, Article 014003

Janella Salamania, Davide Giuseppe Sangiovanni, A. Kraych, K.M. Calamba Kwick, I.C. Schramm, L.J.S. Johnson, Robert Boyd, Babak Bakhit, Tun-Wei Hsu, M. Mrovec, Lina Rogström, Ferenc Tasnadi, Igor A. Abrikosov, Magnus Odén (2022) Elucidating dislocation core structures in titanium nitride through high-resolution imaging and atomistic simulations Materials & design, Vol. 224, Article 111327