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Electronic-structure methods for materials design

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Reusability assessment of reinforced concrete components prior to deconstruction from obsolete buildings

Corentin Jean Dominique Fivet, Maléna Bastien Masse, Julie Rachel Devènes

A large part of building demolitions is motivated by purely socio-economic reasons. Hence, about-to-be-demolished structures, commonly made of reinforced concrete, very often present no or little degradation. When adaptive reuse of the entire building is n ...

2024

An explorative method to support design decisions based on carbon constraints and daylight sufficiency needs

Nazanin Rezaei Oghazi

The global construction industry contributes to 37% of carbon emissions associated to both building operations and construction. To help achieve the net-zero targets set by 2050, it is mandated to achieve a 50% reduction in carbon emissions by 2030. As we ...

EPFL2024

Data-Intensive Exploration of the Photoelectrochemical Responses of Main-Group Metal Sulfides

Nicola Colonna

Materials that efficiently promote the thermodynamically uphill water-splitting reaction under solar illumination are essential for generating carbon-free ("green") hydrogen. Mapping out the combinatorial space of potential photocatalysts for this reaction ...

Amer Chemical Soc2024

Experimental and analytical investigation of shear-reinforced concrete and dowel action

Marko Pejatovic

Codes of practice can be overly conservative, particularly for the shear resistance of reinforced concrete beams with shear reinforcement when large loads act close to supports. This thesis addresses the topic by proposing a refined design approach based o ...

EPFL2024

A global framework for data-informed bridge examination

Eugen Brühwiler, Numa Joy Bertola, Philippe Schiltz

Examining the performance of an existing bridge requires information on several aspects, such as design choices, material properties, and ongoing degradation processes. It often happens that some critical information is not available. The traditional appro ...

2024

Design ontology for cognitive thread supporting traceability management in model-based systems engineering

Dimitrios Kyritsis, Jinzhi Lu, Yan Yan

Industrial information integration engineering (IIIE) is an interdisciplinary field to facilitate the industrial information integration process. In the age of complex and large-scale systems, model-based systems engineering (MBSE) is widely adopted in ind ...

Elsevier2024

High entropy molybdate-derived FeOOH catalyzes oxygen evolution reaction in alkaline media

Lichen Bai, Seunghwa Lee

High-entropy materials are a new class of materials that have lately been developed and applied to a variety of potential fields. Here we present that electrochemical activation facilitates the application of high-entropy molybdates (HEMo) as oxygen evolut ...

PERGAMON-ELSEVIER SCIENCE LTD2023

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

Computational conceptual design — typological exploration of spatial truss systems through optimization

Corentin Jean Dominique Fivet, Jonas Warmuth

Exploring a wide range of design options is crucial for every sound conceptual design process. In the conventional structural design workflow, optimization techniques are generally employed to generate well-performing design options. However, focusing only ...

International Association for Shell and Spatial Structures (IASS)2023

DeePMD-kit v2: A software package for deep potential models

Davide Tisi

DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics simulations using machine learning potentials known as Deep Potential (DP) models. This package, which was released in 2017, has been widely used in the fields of phy ...

AIP Publishing2023

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

Modeling the mechanics and rheology of porous and granular media: an elastoplastic continuum approach

Lars Kristoffer Uhlen Blatny

The complex mechanics of porous and granular media play a significant role in various industrial processes and natural phenomena. As an example, understanding the mechanics of how failure occurs, localizes and propagates in porous brittle solids under vari ...

EPFL2023

Infrared-active phonons in one-dimensional materials and their spectroscopic signatures

Nicola Marzari, Thibault Daniel Pierre Sohier, Norma Rivano

Dimensionality provides a clear fingerprint on the dispersion of infrared-active, polar-optical phonons. For these phonons, the local dipoles parametrized by the Born effective charges drive the LO-TO splitting of bulk materials; this splitting actually br ...

Nature Portfolio2023