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RESEARCH PAPER · Nanoscale · 2022

The rise of MAX phase alloys – large-scale theoretical screening for the prediction of chemical order and disorder

Martin Dahlqvist, Johanna Rosén

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The rise of MAX phase alloys – large-scale theoretical screening for the prediction of chemical order and disorderOriginalModelling the Defect Processes of Materials for Energy Applications3First-principles study for discovery of novel synthesizable 2D high-entropy transition metal carbides (MXenes)54Finding stable multi-component materials by combining cluster expansion and crystal structure predictions16Lanthanide doping and external parameters in RBa2Cu3O7–δ superconductors: A brief review0Theoretical study of thermodynamic and magnetic properties of transition metal carbide and nitride MAX phases13Substitution Effects in Spin-Polarized (Cr4-xFex)0.5AC (A = Ge, Si, Al) MAX Phases4Extending the Chemistry of Layered Solids and Nanosheets: Chemistry and Structure of MAX Phases, MAB Phases and MXenes71M 5 X 4 : A Family of MXenes130First principle insights into the physical properties of Ti-based 211-MAX phase nitrides Ti2AN (A = Tl and Pb)8Oxygen diffusion in RBa2Cu3O7−δ superconductors: A brief review5Structure maps for MAX phases formability revisited15Atomic Scale Design of MXenes and Their Parent Materials─From Theoretical and Experimental Perspectives180The Evolution of Solid Oxide Fuel Cell Materials17Titanium Carbide ( Ti3C2 ) Based MXenes for Energy Storage Applications2Advancements in MAX phase materials: structure, properties, and novel applications148Theoretical and experimental investigations about the role of MXene nanosheets covered with ZnO quantum dots on barrier resistance of epoxy coatings17Effect of oxygen substitution and oxycarbide formation on oxidation of Ti 3 AlC 2 MAX phase20Mapping the structure and chemical composition of MAX phase ceramics for their high‐temperature tribological behaviors32Factors influencing synthesis and properties of MAX phases23Synthesis of Three Isoelemental MXenes and Their Structure–Property Relationships27Superconducting materials for fusion reactors: A brief review3Growth and magnetic properties of epitaxial thin films of the i -MAX phase (Mn 2/3 Sc 1/3 ) 2 GaC5Raman spectroscopy of the magnetic coupling in Gd- i -MAX1Computational exploration of M-sites with chemical order and disorder in M′ 2 M′′B 2 and M′ 4 M′′B 3 compounds3Combined in- and out-of-plane chemical ordering in super-ordered MAX phases ( s -MAX)8Diverse surface reconstructions in MAX phases0First-principles study of the structural, electronic, elastic, and high-pressure properties of the (V 2/3 Zr 1/3 ) 2 AlC i-MAX phase and M 2 AlC (M = V, Zr) MAX phases2Screening of 3d metals as A -elements in MAX phase Nb 2 SnC and their effects on the magnetic properties of the solid solutions of Nb 2 (Sn 1− x A x )C5(V 1– y Mo y ) 2 C T x MXene Nanosheets as Electrocatalysts for Hydrogen Evolution9MXenes for wearable pressure sensing: Progress and prospects in human motion detection7A Review of MAX Series Materials: From Diversity, Synthesis, Prediction, Properties Oriented to Functions52Machine Learning Lattice Parameters of M2AX Phases2Recent advances in multiple transition metal MXenes: Synthesis, properties, and applications in energy storage26First-principles insights into the physical properties of orthorhombic (V2/3Zr1/3)2AlC i-MAX phase1A perspective of doping in diamond: From nanoelectronics to quantum applications2Stability, properties and exfoliation potential of double-A-layer MAX phases: A high-throughput computational study1Advancing MXenes through green chemistry for sustainable future9High-throughput computational exploration of ternary M 3 A 2 X phases: Stability, properties, and exfoliation potential0Data-driven discovery of novel synthesizable MAX phase materials3Order-to-disorder transition due to entropy in layered and 2D carbides71Comprehensive review of MAX phase and MXene materials: synthesis, properties, and applications17Synthesis, Reaction Process, and Mechanical Properties of Medium-Entropy (TiVNb)2AlC MAX Phase3Sterically Stabilized (Zr,Ti)-(Al,Sn,Pb,Bi)-C MAX Phase Solid Solutions with Zn Additions and Enhanced Chemical Complexity on the A-Site8Tuning structural, electronic and mechanical properties of Ti3AlC2 via boron substitution: A first‐principles study of Ti3AlC2-xBx (x = 0–1) solid solution0High‐Entropy 2D MXenes: A New Paradigm for Energy Storage7Tailoring MXenes for Effective Water Purification: Recent Advances in Material Properties and Environmental Applications2Sterically stabilised (Ti,Zr,Nb,Hf,M)2(Al,Sn)C (M=V/Ta) MAX phase solid solutions with enhanced chemical complexity on the M-site5Noble metal-containing MAX phase and its derivatives6Low-temperature diffusion in energy and semiconductor materials: A brief review0Composition–structure–property relationships in MXenes202D Materials Enabling Intelligent Multispectral Electromagnetic Responses and Devices30Self-Propagating High-Temperature Synthesis as an Enabling Route for High-Entropy MAX Phases0Promotion of 211 MAX Phase Formation through Bismuth A‐Site Solid Solution in Ti 2 (Al 1‐ x Bi x )C1Intrinsic strength and toughness of a novel i-MAX phase: (V2/3Zr1/3)2AlC and precursor MAX phases: M2AlC (M = V, Zr) using density functional theory0Structural and oxidation behavior of Ti3AlC2 in extreme environments0High-Entropy MAX Phases: Synthesis, Structure, Properties, and Design Challenges1First-principles investigation of structural stability, electronic structure, and mechanical properties of Ti3AlC2-xBx MAX solid solutions0Physical origins and empirical scaling relations for the structural, mechanical, and thermal properties of MAX phases: A high-throughput ab-initio study0Stability and formation pathways of compositionally complex M-layer MAX phases0Tribochemically Driven Carbon Release Lubrication in Zr‐Incorporated (Ti,Nb) 2 AlC via Selective M─C Bond Cleavage0

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  1. Modelling the Defect Processes of Materials for Energy Applications

    Applied Sciences · 2022-09-30

    Efstratia N. Sgourou, Aspassia Daskalopulu, Ioannis L. Goulatis, Y. Panayiotatos, Andrei L. Solovjov, Руслан Володимирович Вовк, Alexander Chroneos

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  2. First-principles study for discovery of novel synthesizable 2D high-entropy transition metal carbides (MXenes)

    Journal of Materials Chemistry A · 2023-01-01

    Hyun Woo Seong, Min Seok Lee, Ho Jin Ryu

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  3. Finding stable multi-component materials by combining cluster expansion and crystal structure predictions

    npj Computational Materials · 2023-02-08

    Adam Carlsson, Johanna Rosén, Martin Dahlqvist

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  4. Lanthanide doping and external parameters in RBa2Cu3O7–δ superconductors: A brief review

    Low Temperature Physics · 2023-04-01

    Ioannis L. Goulatis, Alexander Chroneos

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  5. Theoretical study of thermodynamic and magnetic properties of transition metal carbide and nitride MAX phases

    Physical Review Materials · 2023-04-17

    Ali Muhammad Malik, Jochen Rohrer, Karsten Albe

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  6. Substitution Effects in Spin-Polarized (Cr4-xFex)0.5AC (A = Ge, Si, Al) MAX Phases

    Magnetochemistry · 2023-05-30

    Natalja A. Fedorova, Alena V. Kovaleva, Julia S. Olshevskaya, Daria A. Ivanova, Victoria V. Kozak, А. А. Шубин, Anton Sergeevich Tarasov, Sergey N. Varnakov, Sergei G. Ovchinnikov, Evgeniya Moshkina, Olga A. Maximova, Pavel V. Avramov, Felix N. Tomilin

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  7. Extending the Chemistry of Layered Solids and Nanosheets: Chemistry and Structure of MAX Phases, MAB Phases and MXenes

    ChemPlusChem · 2023-07-27

    Niels Kubitza, Carina Büchner, Jordan Sinclair, Rose M. Snyder, Christina S. Birkel

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  8. M 5 X 4 : A Family of MXenes

    ACS Nano · 2023-08-31

    Marley Downes, Christopher E. Shuck, Robert W. Lord, Mark Anayee, Mikhail A. Shekhirev, Ruocun John Wang, Tetiana Hryhorchuk, Martin Dahlqvist, Johanna Rosén, Yury G. Gogotsi

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  9. First principle insights into the physical properties of Ti-based 211-MAX phase nitrides Ti2AN (A = Tl and Pb)

    Physica Scripta · 2023-10-04

    Vijay Srinivasan, Tushar H. Rana

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  10. Oxygen diffusion in RBa2Cu3O7−δ superconductors: A brief review

    Low Temperature Physics · 2023-11-01

    Ioannis L. Goulatis, Руслан Володимирович Вовк, Alexander Chroneos

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  11. Structure maps for MAX phases formability revisited

    Ceramics International · 2023-11-06

    Yiming Zhang, Yongjia Xu, Qing Huang, Shiyu Du, Mian Li, Youbing Li, Zeyu Mao, Qi Han

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  12. Atomic Scale Design of MXenes and Their Parent Materials─From Theoretical and Experimental Perspectives

    Chemical Reviews · 2023-11-17

    Jie Zhou, Martin Dahlqvist, Jonas Björk, Johanna Rosén

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  13. The Evolution of Solid Oxide Fuel Cell Materials

    Applied Sciences · 2023-12-20

    Alexander Chroneos, Ioannis L. Goulatis, Andrei L. Solovjov, Руслан Володимирович Вовк

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  14. Titanium Carbide ( Ti3C2 ) Based MXenes for Energy Storage Applications

    Unknown journal · 2023-12-29

    Ebrima Ceesay, Shamaila Fatima, Muhammad Zafar Iqbal, Syed Rizwan

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  15. Advancements in MAX phase materials: structure, properties, and novel applications

    RSC Advances · 2024-01-01

    Md. Shahinoor Alam, Mohammad Asaduzzaman Chowdhury, Tasmina Khandaker, Muhammad Sarwar Hossain, Md. Saiful Islam, Md. Moynul Islam, Md. Kamrul Hasan

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  16. Theoretical and experimental investigations about the role of MXene nanosheets covered with ZnO quantum dots on barrier resistance of epoxy coatings

    Journal of environmental chemical engineering · 2024-01-04

    Sepideh Pourhashem, Abdolvahab Seif, Ziyang Zhou, Xiaohong Ji, Mauro Francesco Sgroi, Jizhou Duan, Alimorad Rashidi, Xiaojing Ci, Hao Feng Lu, Majid Mirzaee, Lifei Wang, Baorong Hou

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  17. Effect of oxygen substitution and oxycarbide formation on oxidation of Ti 3 AlC 2 MAX phase

    Journal of the American Ceramic Society · 2024-05-02

    Mark Anayee, Mikhail A. Shekhirev, Ruocun John Wang, Yury G. Gogotsi

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  18. Mapping the structure and chemical composition of MAX phase ceramics for their high‐temperature tribological behaviors

    Carbon Energy · 2024-06-27

    Hong Wu Yu, Lili Xue, Yaqing Xue, Haoting Lu, Yuxin Liu, Long Wang, Cheng‐Feng Du, Weimin Liu

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  19. Factors influencing synthesis and properties of MAX phases

    Science China Materials · 2024-09-19

    Maaz Ullah Khan, Sumair Ahmed Soomro, Muhammad Irfan Jahanger, Yanchun Zhou, Longsheng Chu, Qingguo Feng, Chunfeng Hu

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  20. Synthesis of Three Isoelemental MXenes and Their Structure–Property Relationships

    Journal of the American Chemical Society · 2024-10-31

    Marley Downes, Christopher E. Shuck, Ruocun John Wang, Paweł Piotr Michałowski, Jonathan Shochat, Danzhen Zhang, Mikhail A. Shekhirev, Yizhou Yang, Nestor J. Zaluzec, Raúl Arenal, Steven J. May, Yury G. Gogotsi

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  21. Superconducting materials for fusion reactors: A brief review

    Low Temperature Physics · 2024-11-01

    Ioannis L. Goulatis, Aspassia Daskalopulu, Andrei L. Solovjov, Руслан Володимирович Вовк, Alexander Chroneos

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  22. Growth and magnetic properties of epitaxial thin films of the i -MAX phase (Mn 2/3 Sc 1/3 ) 2 GaC

    Vacuum · 2024-11-28

    Einar B. Thorsteinsson, Martin Dahlqvist, Anna Elsukova, Andrejs Petruhins, Per O. Å. Persson, Johanna Rosén, Arni Sigurdur Ingason, F. Magnus

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  23. Raman spectroscopy of the magnetic coupling in Gd- i -MAX

    Physical review. B./Physical review. B · 2024-12-06

    K. Panda, Daniel Potashnikov, Asaf Pesach, Maxime Barbier, Anna Eyal, T. Ouisse, Amit Keren, N. Bachar

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  24. Computational exploration of M-sites with chemical order and disorder in M′ 2 M′′B 2 and M′ 4 M′′B 3 compounds

    Nanoscale · 2024-12-09

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  25. Combined in- and out-of-plane chemical ordering in super-ordered MAX phases ( s -MAX)

    Nanoscale · 2025-01-01

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  26. Diverse surface reconstructions in MAX phases

    Nanoscale · 2025-01-01

    Mohammad Khazaei, Mohammad Bagheri, Ahmad Ranjbar, Soungmin Bae, Rasoul Khaledialidusti, Yasuhide Mochizuki, Thomas D. Kühne, Ken‐ichi Shudo, Hannes Raebiger, Hannu‐Pekka Komsa, Hideo Hosono

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  27. First-principles study of the structural, electronic, elastic, and high-pressure properties of the (V 2/3 Zr 1/3 ) 2 AlC i-MAX phase and M 2 AlC (M = V, Zr) MAX phases

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  28. Screening of 3d metals as A -elements in MAX phase Nb 2 SnC and their effects on the magnetic properties of the solid solutions of Nb 2 (Sn 1− x A x )C

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  29. (V 1– y Mo y ) 2 C T x MXene Nanosheets as Electrocatalysts for Hydrogen Evolution

    ACS Applied Nano Materials · 2025-01-07

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  30. MXenes for wearable pressure sensing: Progress and prospects in human motion detection

    Alexandria Engineering Journal · 2025-01-24

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  31. A Review of MAX Series Materials: From Diversity, Synthesis, Prediction, Properties Oriented to Functions

    Nano-Micro Letters · 2025-03-02

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  32. Machine Learning Lattice Parameters of M2AX Phases

    The Journal of Physical Chemistry C · 2025-04-01

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  33. Recent advances in multiple transition metal MXenes: Synthesis, properties, and applications in energy storage

    Journal of Energy Storage · 2025-04-07

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  34. First-principles insights into the physical properties of orthorhombic (V2/3Zr1/3)2AlC i-MAX phase

    Journal of Solid State Chemistry · 2025-05-20

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  35. A perspective of doping in diamond: From nanoelectronics to quantum applications

    Journal of Applied Physics · 2025-07-21

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  36. Stability, properties and exfoliation potential of double-A-layer MAX phases: A high-throughput computational study

    Materials Today Communications · 2025-08-06

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  37. Advancing MXenes through green chemistry for sustainable future

    Materials Research Bulletin · 2025-08-11

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  38. High-throughput computational exploration of ternary M 3 A 2 X phases: Stability, properties, and exfoliation potential

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  39. Data-driven discovery of novel synthesizable MAX phase materials

    Applied Materials Today · 2025-08-19

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  40. Order-to-disorder transition due to entropy in layered and 2D carbides

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  41. Comprehensive review of MAX phase and MXene materials: synthesis, properties, and applications

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  42. Synthesis, Reaction Process, and Mechanical Properties of Medium-Entropy (TiVNb)2AlC MAX Phase

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  43. Sterically Stabilized (Zr,Ti)-(Al,Sn,Pb,Bi)-C MAX Phase Solid Solutions with Zn Additions and Enhanced Chemical Complexity on the A-Site

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  44. Tuning structural, electronic and mechanical properties of Ti3AlC2 via boron substitution: A first‐principles study of Ti3AlC2-xBx (x = 0–1) solid solution

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  45. High‐Entropy 2D MXenes: A New Paradigm for Energy Storage

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  46. Tailoring MXenes for Effective Water Purification: Recent Advances in Material Properties and Environmental Applications

    Korean Journal of Chemical Engineering · 2026-02-05

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  47. Sterically stabilised (Ti,Zr,Nb,Hf,M)2(Al,Sn)C (M=V/Ta) MAX phase solid solutions with enhanced chemical complexity on the M-site

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  48. Noble metal-containing MAX phase and its derivatives

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  49. Low-temperature diffusion in energy and semiconductor materials: A brief review

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  50. Composition–structure–property relationships in MXenes

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