A comprehensive investigation on the physical properties of SiC polymorphs for high-temperature applications: A DFT study based on GGA and hybrid HSE06 exchange correlation functionals

Minhajul Islam

Nuclear Materials and Energy, 2024, 38, 101631
DOI: 10.1016/j.nme.2024.101631

DFT investigations of MAX phase-like M8P6C (M = V, Ti, Hf, Zr) carbides for high temperature applications

Hassan A.H. Alzahrani and Md. Akhtaruzzaman

Diamond and Related Materials, 2025, 157, 112502
DOI: 10.1016/j.diamond.2025.112502

Au-based novel synthesized Ti4Au3C3: Realization of new diversity in MAX phase family

M.A. Ali, M.M. Hossain, M.M. Uddin, It Ee Lee, Qamar Wali, Hamad AlMohamadi, Muhammad Aamir, Md. Shahiduzzaman and Md. Akhtaruzzaman

Materials Today Communications, 2026, 52, 115056
DOI: 10.1016/j.mtcomm.2026.115056

DFT insights into the structural, mechanical, electronic, optical, and thermal properties of Cr2AC (A = Si, Al, Ga, Ge, and P) MAX phases carbides

Md. Nurul Amin, Abdulla Al Faysal, Ahmed Azzouz-Rached, Faisal Islam Chowdhury, Jamal Uddin, Join Uddin, Jahidul Islam, Ali Reza Piyal, Anjan Kumar Chowdhury and A. K. M. Rezaur Rahman

AIP Advances, 2024, 14
DOI: 10.1063/5.0234895

Enhanced thermo-mechanical stability of Sc2TlC and Sc2PbC MAX-phase carbides under hydrostatic pressure

Ahmed Azzouz-Rached, Amir Ullah, Salma Alshehri, Vineet Tirth, Ali Algahtani, Saleha Qissi, Wafa S. Aljuaid, Essam A. Al-Ammar, Nasir Rahman, Q. Humayun and Mudasser Husain

Mod. Phys. Lett. B, 2026, 40
DOI: 10.1142/S0217984926500934

RETRACTED: Crystal stability and the origin of transport properties of new MAX phases Y2AN (A = In, Tl): A theoretical background for experimental study

Mst.A. Khatun, M.H. Mia, Sohail Ahmad and S.K. Mitro

Heliyon, 2025, 11, e42646
DOI: 10.1016/j.heliyon.2025.e42646

DFT insights into new MAX Phases Hf2/3Nb1/3AC2 (A = Al, As, Ga, Ge) for high-temperature coatings

Muhammad Mudassir Ahmad Alwi, Md. Nurul Amin, Akbar Niaz and M.A. Ali

Computational Condensed Matter, 2026, 48, e01345
DOI: 10.1016/j.cocom.2026.e01345

Temperature effects on thermodynamic and mechanical properties of the InP, InAs and InSb compounds

Nguyen Van Nghia, Phan Q. Hung, Pham Thi Minh Hanh and Ho Khac Hieu

Mod. Phys. Lett. B, 2023, 37
DOI: 10.1142/S0217984923501336

MXenes and its composite structures: synthesis, properties, applications, 3D/4D printing, and artificial intelligence; machine learning integration

Vimukthi Dananjaya, Nethmi Hansika, Sathish Marimuthu, Venkata Chevali, Yogendra Kumar Mishra, Andrews Nirmala Grace, Nisa Salim and Chamil Abeykoon

Progress in Materials Science, 2025, 152, 101433
DOI: 10.1016/j.pmatsci.2025.101433

First-principles calculations, into the stability, tensile strength, and physical properties of M2CuC (M = V, Cr, and Mo) as novel 211 MAX phase carbides

Ahmed Hachani, Ahmed Mahammedi, Mourad Rougab, Ahmed Gueddouh and Mohamed Lamine Belkhir

Chemical Physics, 2025, 598, 112833
DOI: 10.1016/j.chemphys.2025.112833

Computational Design of M4GaC3 (M = V, Nb, Ta) MAX‐Phases: Stability, Mechanical Strength, and Optical Response Under High Pressure and Temperature

I. Ouadha, M. H. Elahmar, H. Rached, M. Caid, D. Rached, Y. Rached, S. Al‐Qaisi, A. Boutramine and N. Hacini

Advcd Theory and Sims, 2026, 9
DOI: 10.1002/adts.202501514

Ab initio calculations of Nb-based MAX phases as bond coats for thermal barrier coatings

Hyokyeong Kim, Haeun Lee, Hayoung Son, Inseong Bae, Jaewon Choi and Jiwoong Kim

Journal of Materials Research and Technology, 2024, 32, 2495
DOI: 10.1016/j.jmrt.2024.08.121

Exploration of New 212 MAX Phases: M2AB2 (M = Mo, Ta; A = Ga, Ge) via DFT Calculations

A. K. M. Naim Ishtiaq, Md. Nasir Uddin, Md. Rasel Rana, Shariful Islam, Noor Afsary, Karimul Hoque and Md. Ashraf Ali

Advcd Theory and Sims, 2025, 8
DOI: 10.1002/adts.202401448

Novel MAX-phase Nb2AlC@Biochar: A dual-functional peroxymonosulfates activator for antibiotics and dyes degradation via Nb4+/Nb5+ redox switches; DFT insight and mechanistic elicitation

Muhammad Adnan, Zhenhua Zhao, Ghulam Abbas Ashraf, Saqib Bashir, Binglu Teng, Jureeporn Yuennan, Saqer S. Alotaibi and Muhammad Mushtaq

Journal of Water Process Engineering, 2025, 76, 108260
DOI: 10.1016/j.jwpe.2025.108260

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

C. B. Subba, D. P. Rai, Mukhriddin E. Tursunov, Avazbek T. Dekhkonov and Z. Pachuau

Carbon Lett., 2025, 35, 2485
DOI: 10.1007/s42823-025-00979-3

LAX phases: A family of novel stable layered materials, informatics‐based discovery

Ehsan Alibagheri, Mohammad Khazaei, Mehdi Estili, Alireza Seyfi, Hiroshi Mizoguchi, Kaoru Ohno, Hideo Hosono and S. Mehdi Vaez Allaei

InfoMat, 2025, 7
DOI: 10.1002/inf2.12664

Structural stability and physical properties of MAX phases M2SX (M=Sc, Y, X=B, C, N) via first-principles calculations

Weining Tan, Shaolong Zheng, Yulu Zhou, Xiaoping Wei, Ligang Zhang, Xiaoma Tao and Yifang Ouyang

Phys. Scr., 2023, 98, 085938
DOI: 10.1088/1402-4896/ace500

Prediction and stability of Y₂AB (A = Ga, In) MAX phase borides via DFT study

S. H. Sakib, M. Nasir Uddin, A. K. M Naim Ishtiaq, Shariful Islam, M. R. Rana, N. A. Roktim, M. E. Hossain, M. A. Ali and K. Hoque

Discov Mater, 2026, 6
DOI: 10.1007/s43939-025-00459-5

First principles study on physical properties of novel 211 MAX phase Sc2AC (A=Ga, In)

Lei Sun, Linjie Miao and Yong Cao

Ceramics International, 2025, 51, 7670
DOI: 10.1016/j.ceramint.2024.12.205

MAX phase borides, the potential alternative of well-known MAX phase carbides: A case study of V2AB [A = Ge, P, Tl, Zn] via DFT method

M.A. Ali, S. Nath, S. Mahmud, N. Jahan and M.M. Uddin

Diamond and Related Materials, 2024, 150, 111668
DOI: 10.1016/j.diamond.2024.111668

Electronic, elastic, and thermal properties and fracture toughness of Ti3AC2 (A = Si, Ge, Sn) MAX phases with metal-ceramic properties

Zhengjie Duan, Lin Su, Yonghua Duan, Lishi Ma, Ancang Yang, Linhui Su, Mengnie Li and Yuanhuai He

Ceramics International, 2025, 51, 13634
DOI: 10.1016/j.ceramint.2025.01.207

Early-stage Al migration and oxide redistribution in Nb2AlC under rapid thermal annealing: A nanoscale TEM, STEM–EDS, and XPS study

M. Novaković, D. Jugović, M. Vujković, N. Latas and M. Popović

Materials Characterization, 2026, 236, 116433
DOI: 10.1016/j.matchar.2026.116433

Numerical simulation studies of the new quaternary MAX phase as future engineering applications: The case study of the Nb2ScAC2 (A = Al, Si) compounds

Ahmed Azzouz-Rached, Mohammed Bendjemai, Mudasser Husain, Ali Bentouaf, Hamza Rekab-Djabri, Vineet Tirth, Ali Algahtani, Tawfiq Al-Mughanam, Abdulaziz H. Alghtani, Hussein Alrobei, Muawya Elhadi and Nasir Rahman

Sci Rep, 2023, 13
DOI: 10.1038/s41598-023-49172-4

Density functional theory study of pressure‐induced structural, mechanical, electronic, optical, and thermal properties of Mo2AC (A = Al, Ga, Ge)

Mohammad Rezaul Hoque Niloy, Muhammad Mudassir Ahmad Alwi, Md. Nurul Amin and Akbar Niaz Butt

J Am Ceram Soc., 2026, 109
DOI: 10.1111/jace.70298

A DFT exploration of the stabilities, physical properties, and tensile strength of new synthesized Nb2AC (A=Ni and Co) MAX phases

Mourad Rougab and Ahmed Gueddouh

Solid State Sciences, 2024, 158, 107733
DOI: 10.1016/j.solidstatesciences.2024.107733

First-Principles Calculations of Atomic Geometry and Relaxation Structures for Low-Index Surfaces of Wurtzite AlN

Yingtao Wu and Xinguo Ma

J. Phys.: Conf. Ser., 2025, 3129, 012031
DOI: 10.1088/1742-6596/3129/1/012031

Computational insights into α‐M4GaC3 (M = Ti, Zr, and Hf) MAX‐phases: Stability, properties, and applications

Habib Rached, Ismail Ouadha, Dibya Prakash Rai, Messaoud Caid, Nada Talal Mahmoud, Djamel Rached, Samah Al‐Qaisi, Andre Yvaz and Souraya Goumri‐Said

J Am Ceram Soc., 2025, 108
DOI: 10.1111/jace.70098

Data-driven discovery of novel synthesizable MAX phase materials

Ehsan Alibagheri, Mohammad Khazaei, Mehdi Estili, S.Ali Moslehi, Kaoru Ohno and S.Mehdi Vaez Allaei

Applied Materials Today, 2025, 46, 102893
DOI: 10.1016/j.apmt.2025.102893

Structural, dynamical, thermomechanical, electronic, magnetic, and optical properties of M2AC (M = Ta, Sc; A = Al, Cd) MAX phase compound Via DFT approach

Hari Krishna Neupane, Om Shree Rijal, Ravi Kiran Neupane, Ganesh Paudel, Pitamber Shrestha, Shriram Sharma, Leela Pradhan Joshi and Rajendra Parajuli

Phys. Scr., 2025, 100, 095921
DOI: 10.1088/1402-4896/adffc6