A complete ab initio thermodynamic and kinetic catalogue of the defect chemistry of hematite α-Fe2O3, its cation diffusion, and sample donor dopants

Shehab Shousha, Sarah Khalil and Mostafa Youssef

Phys. Chem. Chem. Phys., 2021, 23, 25518
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Phase evolution during spark plasma sintering and cyclic oxidation behavior of Cr-modified TiSi2 alloys

Toto Sudiro, Syafian F. Bilbusyra, Andi Suhandi, Oman Zuas, Fadli Rohman, Resetiana Dwi Desiati, Bambang Hermanto, Ponky Ivo, Rahadian Roberto, Sovian Aritonang and Arif Tjahjono

J Mater Sci, 2026, 61, 14441
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Computational chemistry analysis of passive layer formation and breakdown mechanisms in ferritic stainless steels

Vahid Jamebozorgi, Karsten Rasim and Christian Schröder

Corrosion Science, 2024, 235, 112194
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First-principles investigation of diffusion and defect properties of Fe and Ni in Cr2O3

Zs. Rak and D. W. Brenner

Journal of Applied Physics, 2018, 123
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First-Principles Investigation of Native Interstitial Diffusion in Cr2O3

Bharat Medasani, Maria L. Sushko, Kevin M. Rosso, Daniel K. Schreiber and Stephen M. Bruemmer

J. Phys. Chem. C, 2018, 122, 12984
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Effect of thermal treatments on electrochemical behavior of binder jetted 17-4 PH stainless steel

Tahiat Nawal, Alaina Humiston, Meisam Khademitab, Jeff Terry and Amir Mostafaei

Applied Surface Science, 2026, 737, 166855
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Temperature Dependence of Self-Diffusion in Cr2O3 from First Principles

Bharat K. Medasani, Maria L. Sushko, Kevin M. Rosso, Daniel K. Schreiber and Stephen M. Bruemmer

J. Phys. Chem. C, 2019, 123, 22139
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Thermodynamic mixing energy and heterogeneous diffusion uncover the mechanisms of radiation damage reduction in single-phase Ni-Fe alloys

Miaomiao Jin, Penghui Cao and Michael P. Short

Acta Materialia, 2018, 147, 16
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Optical and electrical properties of silicon-implanted α-Al2O3

Hironori Okumura, Riena Jinno, Akira Uedono and Masataka Imura

Jpn. J. Appl. Phys., 2021, 60, 106502
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Comprehensive evaluation and parametric sensitivity of interatomic potential models for diffusion kinetics of Cr2O3 in molecular dynamics

Jiaqi Wang, Dongwon Shin and Seungha Shin

AIP Advances, 2019, 9
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Interplay between defect transport and cation spin frustration in corundum-structured oxides

Amitava Banerjee, Aaron A. Kohnert, Edward F. Holby and Blas P. Uberuaga

Phys. Rev. Materials, 2021, 5
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Comparative Study on the Thermal Performance of Cr-CrxOy and YSZ-CoNiCrAlY Coatings Exposed at 900 °C

Markus Kiryc, Norbert Kazamer, Deniz Kurumlu and Gabriela Marginean

Materials, 2021, 14, 6040
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Strain-induced anisotropic ion migration in single-crystal cesium lead halide perovskites

Amith Adoor Cheenady and Krishna Rajan

Journal of Applied Physics, 2023, 133
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Bridging the gap between high temperature and low temperature oxidation of 316 L

Robert Wonneberger, Stephanie Lippmann, Barbara Abendroth, Anna Carlsson, Martin Seyring, Markus Rettenmayr and Andreas Undisz

Corrosion Science, 2020, 175, 108884
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Comprehensive assessment of empirical potentials for molecular dynamics simulations of chromia

Paul C.M. Fossati

Solid State Ionics, 2025, 420, 116781
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Understanding the passive behaviour of low-chromium high-strength Hybrid steel in corrosive environments

Cem Örnek, Beste Payam, Andrei Gloskovskii, Kürşat Kazmanlı, Nourhan Mohamed, Bora Derin, Mustafa Ürgen, Chin-En Chou, Hung-Wei Yen, Burçak Avcı and Steve Ooi

npj Mater Degrad, 2023, 7
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Enhanced optoelectronic functionality of N + H codoped monoclinic WO3: A hybrid functional study

Xiaoping Han, Noureddine Amrane, Naser Qamhieh and Maamar Benkraouda

Chemical Physics, 2021, 549, 111283
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Robust Co alloy design for Co interconnects using a self-forming barrier layer

Cheol Kim, Geosan Kang, Youngran Jung, Ji-Yong Kim, Gi-Baek Lee, Deokgi Hong, Yoongu Lee, Soon-Gyu Hwang, In-Ho Jung and Young-Chang Joo

Sci Rep, 2022, 12
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Density Functional Theory Study of the Initial Stages of Cl-Induced Degradation of α-Cr2O3 Passive Film

Kofi Oware Sarfo, Pratik Murkute, O. Burkan Isgor, Yongfeng Zhang, Julie Tucker and Líney Árnadóttir

J. Electrochem. Soc., 2020, 167, 121508
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Effect of water chemistry on the composition of oxides formed on stainless steel surfaces in light water reactors

Zs. Rák and D.W. Brenner

Journal of Nuclear Materials, 2019, 526, 151773
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Understanding ion transport mechanisms of chromium-coated zirconium alloy cladding in steam oxidation

Pengfei Ma, Dong Wang, Xiaocheng Wu, Yapei Zhang, Wenxi Tian, Guanghui Su and Suizheng Qiu

Surface and Coatings Technology, 2024, 489, 131123
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Oxidation of stainless steel 316L – Oxide grains with pronounced inhomogeneous composition

Robert Wonneberger, Martin Seyring, Katharina Freiberg, Anna Carlsson, Jura Rensberg, Barbara Abendroth, Hartmut Stöcker, Markus Rettenmayr and Andreas Undisz

Corrosion Science, 2019, 149, 178
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A new index to estimate the corrosion resistance of aluminium‐containing steel

Steve Ooi

Materials & Corrosion, 2024, 75, 902
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Diffusion of multi-principal elements through stable Cr2O3 and Al2O3 scales

Indranil Roy, Pratik K. Ray and Ganesh Balasubramanian

Materialia, 2022, 24, 101497
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Bulk Diffusion of Cl through O Vacancies in α-Cr2O3: A Density Functional Theory Study

Kofi Oware Sarfo, O.Burkan Isgor, Melissa K. Santala, Julie D. Tucker and Líney Árnadóttir

J. Electrochem. Soc., 2021, 168, 071503
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