Publications related to Vibrational contributions to the stability of point defects in bcc iron: A first-principles study

Related publications (37)

t-PiNet: A thermodynamics-informed hierarchical learning for discovering constitutive relations of geomaterials

More attention has been paid to integrating existing knowledge with data to understand the complex mechanical behaviour of geomaterials, but it incurs scepticism and criticism on its generalizability and robustness. Moreover, a common mistake in current da ...

2025

Solvation Free Energies from Machine Learning Molecular Dynamics

Nicola Marzari, Nicéphore Arthur François Bonnet

The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approa ...

Amer Chemical Soc2024

A novel fatigue life prediction methodology based on energy dissipation in viscoelastic materials, synergistic effects of stress level, stress ratio, and temperature

Thomas Keller, Lulu Liu, Abdolvahid Movahedirad

This work introduces a new methodology to predict the fatigue life of viscoelastic materials by considering the creep effect on fatigue behavior under the concurrent effects of stress level, stress ratio, and temperature. The model established based on the ...

2024

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

Vibrational NDT with Under-sampled Data through Physics-informed Neural Networks

Olga Fink

The vibrational response of solid materials and structural components is substantially governed by their mechanical and geometrical properties. Low-frequency vibrations and modal frequencies are sensitive to global geometrical deviations, while high-freque ...

2023

From defect to effect: controlling electronic transport in chevron graphene nanoribbons

Oleg Yazyev, Kristians Cernevics

While bottom-up synthesis allows for precise control over the properties of graphene nanoribbons (GNRs), the use of certain precursor molecules can result in edge defects, such as missing benzene rings that resemble a 'bite'. We investigate the adverse eff ...

IOP Publishing Ltd2023

Modelling of metal alloys in realistic conditions with machine learning

Nataliya Lopanitsyna

Computer simulations based on statistical methods have emerged as a powerful tool for studying structure-property relationships at the atomistic level. However, to provide reliable insights into materials in realistic conditions, it is essential to accurat ...

EPFL2023

Mechanistic study on the evolution of vacancies in graphene by oxidation by scanning tunneling microscopy

Shaoxian Li

Nanostructured graphitic materials, including graphene hosting Å to nanometer-sized pores, have attracted attention for various applications such as separations, sensors, and energy storage. Graphene with Å-scale pores is a promising next-generation materi ...

EPFL2023

Pressure-freezing of dodecane: exploring the crystal structures, formation kinetics and phase diagrams for colossal barocaloric effects in n-alkanes

Tomasz Poreba

Barocaloric (BC) materials provide cheaper and more energy efficient alternatives to traditional refrigerants. Some liquid alkanes were recently shown to exhibit a colossal BC effect, matching the entropy changes in commercial vapour-liquid refrigerants. D ...

Royal Soc Chemistry2023

Electrical spectroscopy of defect states and their hybridization in monolayer MoS2

Andras Kis, Oleg Yazyev, Ahmet Avsar, Zhenyu Wang, Yanfei Zhao, Mukesh Kumar Tripathi, Kristians Cernevics, Juan Francisco Gonzalez Marin, Cheol Yeon Cheon, Hyungoo Ji

Defects in solids are unavoidable and can create complex electronic states that can significantly influence the electrical and optical properties of semiconductors. With the rapid progress in the integration of 2D semiconductors in practical devices, it is ...

Nature Research2023

Stoichiometry modulates the optoelectronic functionality of Zinc Phosphide (Zn3-xP2+x)

Diego Armando Sandoval Salaiza, Anna Fontcuberta i Morral, Jean-Baptiste Leran, Simon Robert Escobar Steinvall, Mahdi Zamani, Elias Zsolt Stutz, Rajrupa Paul, Mirjana Dimitrievska, Santhanu Panikar Ramanandan, Maria Chiara Spadaro, Mischa Samuel Flór

Predictive synthesis–structure–property relationships are at the core of materials design for novel applications. In this regard, correlations between the compositional stoichiometry variations and functional properties are essential for enhancing the perf ...

2022

Nanoscale Growth Initiation as a Pathway to Improve the Earth-Abundant Absorber Zinc Phosphide

Anna Fontcuberta i Morral, Jean-Baptiste Leran, Simon Robert Escobar Steinvall, Mahdi Zamani, Rajrupa Paul, Mirjana Dimitrievska, Elias Zsolt Stutz

Growth approaches that limit the interface area between layers to nanoscale regions are emerging as a promising pathway to limit the interface defect formation due to mismatching lattice parameters or thermal expansion coefficient. Interfacial defect mitig ...

AMER CHEMICAL SOC2022

Accurate and efficient band-gap predictions for metal halide perovskites at finite temperature

Alfredo Pasquarello, Patrick Gono, Thomas Bischoff, Haiyuan Wang

We develop a computationally efficient scheme to accurately determine finite-temperature band gaps for metal halide perovskites belonging to the class ABX(3) (A = Rb, Cs; B = Ge, Sn, Pb; and X = F, Cl, Br, I). First, an initial estimate of the band gap is ...

NATURE PORTFOLIO2022

Defect-induced magnetism in homoepitaxial SrTiO3

Mihai Adrian Ionescu, Daesung Park

Along with recent advancements in thin-film technologies, the engineering of complex transition metal oxide heterostructures offers the possibility of creating novel and tunable multifunctionalities. A representative complex oxide is the perovskite stronti ...

AIP Publishing2022

Experimental Method to Distinguish between a Solution and a Suspension

Francesco Stellacci, Quy Ong Khac, Paulo Henrique Jacob Silva, Xufeng Xu, Ting Mao

Dispersion of objects in a fluid phase can be classified as solutions (Gibbs free energy of mixing, Delta G(mix) < 0) or suspensions (Delta G(mix) > 0) depending on their thermodynamic stability. Small objects tend to form solutions, larger ones suspension ...

WILEY2022

Deep defects in InGaN LEDs: modeling the impact on the electrical characteristics

Nicolas Grandjean, Jean-François Carlin, Camille Haller

Deep defects have a fundamental role in determining the electro-optical characteristics and in the efficiency of InGaN light-emitting diodes (LEDs). However, modeling their effect on the electrical characteristics of the LED is not straightforward. ...

SPIE-INT SOC OPTICAL ENGINEERING2022

Deep MinCut: Learning Node Embeddings by Detecting Communities

Quoc Viet Hung Nguyen, Thành Tâm Nguyên, Chi Thang Duong

We present Deep MinCut (DMC), an unsupervised approach to learn node embeddings for graph -structured data. It derives node representations based on their membership in communities. As such, the embeddings directly provide insights into the graph structure ...

ELSEVIER SCI LTD2022

Defects in III-N LEDs: experimental identification and impact on electro-optical characteristics

Nicolas Grandjean, Jean-François Carlin, Camille Haller

III-N light-emitting-diodes (LEDs) are subject of intense investigations, thanks to their high efficiency and great reliability. The quality of the semiconductor material has a significant impact on the electro-optical performance of LEDs: for this reason, ...

SPIE-INT SOC OPTICAL ENGINEERING2022

Machine learning for metallurgy V: A neural-network potential for zirconium

William Curtin, Pandula Manura Liyanage

The mechanical performance-including deformation, fracture and radiation damage-of zirconium is determined at the atomic scale. With Zr and its alloys extensively used in the nuclear industry, understanding that atomic scale behavior is crucial. The defect ...

2022

Predicting hot-electron free energies from ground-state data

Michele Ceriotti, Federico Grasselli, Chiheb Ben Mahmoud

Machine-learning potentials are usually trained on the ground-state, Born-Oppenheimer energy surface, which depends exclusively on the atomic positions and not on the simulation temperature. This disregards the effect of thermally excited electrons, that i ...

AMER PHYSICAL SOC2022