Theory of disordered materials

Meena Rittiruam, Pisit Khamloet, Potipak Tantitumrongwut, Tinnakorn Saelee, Patcharaporn Khajondetchairit, Jakapob Noppakhun, Annop Ektarawong, Björn Alling, Supareak Praserthdam, Piyasan Praserthdam (2023) First-Principles Active-Site Model Design for High-Entropy-Alloy Catalyst Screening: The Impact of Host Element Selection on Catalytic Properties Advanced Theory and Simulations

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Kunpot Mopoung, Annop Ektarawong, Thiti Bovornratanaraks, Björn Alling (2023) First-principles demonstration of band filling-induced significant improvement in thermodynamic stability and mechanical properties of Sc1-xTaXB2 solid solutions Scientific Reports, Vol. 13

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Smita Gangaprasad Rao, Boburjon Mukhamedov, Gyula Nagy, Eric Nestor Tseng, Rui Shu, Robert Boyd, Daniel Primetzhofer, Per O A Persson, Björn Alling, Igor Abrikosov, Arnaud Le Febvrier, Per Eklund (2023) Phase formation in CrFeCoNi nitride thin films Physical Review Materials, Vol. 7, Article 055002

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Dat Tran, Ferenc Tasnadi, Agne Zukauskaite, Jens Birch, Vanya Darakchieva, Plamen Paskov (2023) Thermal conductivity of ScxAl1-xN and YxAl1-xN alloys Applied Physics Letters, Vol. 122, Article 182107

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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

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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

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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

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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

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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

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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

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