Publications related to Atomistic modeling of dopant segregation in alpha-alumina ceramics: Coverage dependent energy of segregation and nominal dopant solubility

Related publications (41)

Achieving strength-ductility synergy in AISI 904L superaustenitic alloy through severe plastic deformation and post-deformation annealing

The evolution of microstructure and mechanical properties of AISI 904L stainless steel subjected to high-pressure torsion (HPT) and post-deformation annealing was investigated. A nanocrystalline microstructure with an average grain size of 48 nm was obtain ...

2025

Optimization and Functionalization of the TiAlN/WC-Co Interface for cutting tools

Lucas Eric Jacques Degeneve

WC-Co cemented carbides are widely used in the cutting tool industry due to their mechanical properties. These composite materials indeed combines hardness and toughness, two properties that are generally contradictory. WC-Co is composed of hard WC grains ...

EPFL2025

Corrosion Behavior of Heat-Treated Fe-Based Shape Memory Alloys

Jean-Michel Sallese, Stefano Mischler, Anna Neus Igual Muñoz, Pranav Vivek Kulkarni

The influence of various heat treatments on the corrosion behavior of a novel iron-based shape memory alloy (Fe-SMA), Fe-17Mn-6Si-10Cr-4Ni-1(V,C), used as prestressing elements in civil engineering was examined through electrochemical corrosion methods. SM ...

2025

The Chemical Nature of the Oxide Directs the Stability and Reactivity of Copper|Oxide Interfaces in the Electrochemical CO2 Reduction Reaction

Raffaella Buonsanti, Petru Pasquale Albertini, Jari Leemans, Coline Marie Agathe Boulanger, Krishna Kumar

Understanding the impact of composition and interfaces between metals and oxides is a goal of interest for many chemical reactions. Herein, we propose a framework to map correlations between the electrochemical behavior of the oxide and the stability and r ...

American Chemical Society (ACS)2025

Fabrication of Multi-Material and Functionally Graded Metal Structures with Additive and Hybrid Manufacturing Methods

Antonios Nikolaos Baganis

Multi-material structures have gained significant attention for their ability to combine properties of different alloys, making them promising for technical applications and potential replacements for conventional single-alloy components. The advancement o ...

EPFL2025

QUANTIFICATION OF COHESIVE PROPERTIES IN BIOINSPIRED INTERFACES OF 3D-PRINTED HETEROGENEOUS MATERIALS

Umut Altuntas

This study employs a Cohesive Zone Model to quantitatively evaluate the evolution of interfacial fracture parameters across various interface architectures. Employing the Material Extrusion (ME) type 3D printing method, sutural interfaces characterized by ...

American Society of Mechanical Engineers (ASME)2025

Synthesis of High-Surface-Area Alumina using Carbon Templating and Liquid Phase Atomic Layer Deposition

Jeremy Luterbacher, Farzaneh Talebkeikhah, Yu-Cheng Lin

Certain metal oxides exhibit unique phases and associated properties that can generally only be accessed via high temperature treatments. However, high temperature processes usually lead to surface reconstruction and pore collapse, which reduces the active ...

2024

Deposition dynamics and analysis of polyurethane foam structure boundaries for aerial additive manufacturing

Mirko Kovac

Additive manufacturing in construction typically consists of ground-based platforms. Introducing aerial capabilities offers scope to create or repair structures in dangerous or elevated locations. The Aerial Additive Manufacturing (AAM) project has develop ...

TAYLOR & FRANCIS LTD2024

Efficient and insightful descriptors for representing molecular and material space

Alexander Jan Goscinski

Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

EPFL2024

Carbazole Treated Waterproof Perovskite Films with Improved Solar Cell Performance

Michael Graetzel, Paul Joseph Dyson, Ursula Röthlisberger, Felix Thomas Eickemeyer, Lukas Pfeifer, Virginia Carnevali, Nikolaos Lempesis, Vladislav Slama, Yeonju Kim, Haizhou Lu, Jaeki Jeong

Surface passivation has been widely employed to suppress non-radiative charge recombination and prevent interfacial charge accumulation in perovskite photovoltaics. In this report, carbazole modified with ammonium iodide connected via alkyl chains of diffe ...

Wiley-V C H Verlag Gmbh2024

Text-to-Microstructure Generation Using Generative Deep Learning

Jamie Paik, Xiaoyang Zheng

Designing novel materials is greatly dependent on understanding the design principles, physical mechanisms, and modeling methods of material microstructures, requiring experienced designers with expertise and several rounds of trial and error. Although rec ...

Wiley-V C H Verlag Gmbh2024

A diversity-driven discovery of potential nanoporous materials for energy-related applications

Sauradeep Majumdar

The design and discovery of potential novel materials is critical for the advancement of climate change mitigation technologies. In this respect, metal-organic frameworks (MOFs) have received considerable attention over the last two decades. The combinatio ...

EPFL2024

Solute-strengthening in metal alloys with short-range order

William Curtin, Shankha Nag

Recent surging interest in strengthening of High Entropy Alloys (HEAs) with possible chemical ordering motivates the development of new theory. Here, an existing theory for random alloys that accounts for solute-dislocation and solute–solute interactions i ...

2024

Tensile Properties of Ex-Situ Ti-TiC Metal Matrix Composites Manufactured by Laser Powder Bed Fusion

Roland Logé

Titanium-based Metal Matrix Composites (MMCs) manufactured by additive manufacturing offer tremendous lightweighting opportunities. However, processing the high reinforcement contents needed to substantially improve elastic modulus while conserving signifi ...

2024

Atomic-scale Characterization of Strain and Gate effects on Two-dimensional Materials by Scanning Tunneling Microscopy

Jz -Yuan Juo

Strain is an inevitable phenomenon in two-dimensional (2D) material, regardless of whether the film is suspended or supported. Moreover, strain is known to alter the physical and chemical properties, such as the band gap, charge carrier effective masses, d ...

EPFL2023

Nanomechanical Modeling of the Bending Response of Silicon Nanowires

Yusuf Leblebici, Zuhal Tasdemir

Understanding the mechanical behavior of silicon nanowiresis essentialfor the implementation of advanced nanoscale devices. Although bendingtests are predominantly used for this purpose, their findings shouldbe properly interpreted through modeling. Variou ...

AMER CHEMICAL SOC2023

Predicting Ion Diffusion from the Shape of Potential Energy Landscapes

Berend Smit, Senja Dominique Barthel

We present an efficient method to compute diffusion coefficients of multiparticle systems with strong interactions directly from the geometry and topology of the potential energy field of the migrating particles. The approach is tested on Li-ion diffusion ...

Amer Chemical Soc2023

Universal machine learning for the response of atomistic systems to external fields

Yaolong Zhang

Machine learned interatomic interaction potentials have enabled efficient and accurate molecular simulations of closed systems. However, external fields, which can greatly change the chemical structure and/or reactivity, have been seldom included in curren ...

Nature Portfolio2023

Vacancy segregation and intrinsic coordination defects at (111) twist grain boundaries in diamond

Carolina Baruffi

High radiation damage resistance has become increasingly important for applications of functional materials in harsh environments. The high radiation damage resistance diamond cubic carbon is a unique material which is considered for radiation environments ...

Pergamon-Elsevier Science Ltd2023

Strengthening mechanisms in dilute and random solid solution high-entropy BCC alloys

Alireza Ghafarollahi

Tuning the mechanical properties of metals, including strength, through adjusting the type and/or concentration of added solute elements, has been recognized as an effective way to design and produce materials with desired or optimized mechanical propertie ...

EPFL2022