948 citations · 1.1k across the 20 of their papers we have counts for
16 papers · 1 filter
Data-Driven Prediction of NaCl-Type Entropy-Stabilized Oxide Compositions from First-Principles and Supervised Learning
Sebastien Junier, Celine Barreteau, David Berardan +2
Entropy-stabilized oxides (ESOs) open access to vast multicomponent compositional spaces, but identifying promising candidates remains challenging because of the large number of po…
Machine-Learning-Compatible CALPHAD-type Optimization from Phase Equilibria by Auto-differentiation
Wenhao Zhang, Jean-Claude Crivello, Yusuke Matsuoka +2
To accurately determine phase boundaries and phase transitions, thermodynamic models that describe phase free energies often have to be optimized based on experimentally observed p…
Finetuning-Free Diffusion Model with Adaptive Constraint Guidance for Inorganic Crystal Structure Generation
Auguste de Lambilly, Vladimir Baturin, David Portehault +4
Generative diffusion models have emerged as powerful tools for the discovery of inorganic crystal structures, yet steering their sampling process toward user-defined physical and c…
Data-efficient machine-learning of complex Fe-Mo intermetallics using domain knowledge of chemistry and crystallography
Mariano Forti, Alesya Malakhova, Yury Lysogorskiy +5
Atomistic simulations of multi-component systems require accurate descriptions of interatomic interactions to resolve details in the energy of competing phases. A particularly chal…
Restructuring disorder: Transformation from the antiferromagnetic order in Fe2VSi to the ferromagnetic state in FeRuVSi by substitution of a non-magnetic element
Shuvankar Gupta, Sudip Chakraborty, Celine Barreteau +4
The delicate nature of the half-metallic ferromagnetic (HMF) property in Heusler alloys is often compromised by inherent structural disorder within the systems. Fe2VSi is a prime e…
Randomness in atomic disorder and consequent squandering of spin-polarization in a ferromagnetically fragile quaternary Heusler alloy FeRuCrSi
Shuvankar Gupta, Sudip Chakraborty, Vidha Bhasin +7
RuFeCrSi ( 0 x 1) system is theoretically predicted to be one of the very few known examples of robust half-metallic ferromagnet with 100\% spin polarization. Si…
Large saturation moment and high ferromagnetic transition temperature in a structurally disordered inverse Heusler alloy Fe2RuGe
Sudip Chakraborty, Shuvankar Gupta, Vidha Bhasin +10
We report the successful synthesis of a new 4 based polycrystalline inverse Heusler alloy FeRuGe by an arc melting process and have studied in detail its structural, magneti…
4d-element induced improvement of structural disorder and development of weakly re-entrant spin-glass behaviour in NiRuMnSn
Shuvankar Gupta, Sudip Chakraborty, Vidha Bhasin +12
The pursuit of efficient spin-polarization in quaternary Heusler alloys with the general formula (where X, , and Y are transition metals and Z is a p-block element), ha…
Supervised deep learning prediction of the formation enthalpy of the full set of configurations in complex phases: the phase as an example
Jean-Claude Crivello, Nataliya Sokolovska, Jean-Marc Joubert
Machine learning (ML) methods are becoming integral to scientific inquiry in numerous disciplines, such as material sciences. In this manuscript, we demonstrate how ML can be used…
On the structure and electronic properties of FeVWAl thin films
E. Alleno, A. Berche, J. -C. Crivello +2
A very large thermoelectric figure of merit ZT = 6 at 380 K has recently been reported in FeVWAl under thin-film form (Hinterleitner et al., Nature 576 (2019) 8…
Materials for hydrogen-based energy storage: Past, recent progress and future outlook
Volodymyr A. Yartys, Marcello Baricco, Jose Bellosta von Colbe +45
Magnesium hydride owns the largest share of publications on solid materials for hydrogen storage. The Magnesium group of international experts contributing to IEA Task 32 Hydrogen…
Optimization of criteria for an efficient screening of new thermoelectric compounds: the TiNiSi structure type as a case-study
Celine Barreteau, Jean-Claude Crivello, Jean-Marc Joubert +1
High-throughput calculations are a very promising tool for screening a large number of compounds in order to discover new useful materials. Ternary intermetallic are thus investiga…
Correlations between stacked structures and weak itinerant magnetic properties of La Y Ni compounds
Valérie Paul-Boncour, Jean-Claude Crivello, Nicolas Madern +5
Hexagonal LaNi and rhombohedral YNi are weak itinerant antiferromagnet (wAFM) and ferromagnet (wFM), respectively. The crystal structure and magnetic properties of…
Relation between the weak itinerant magnetism in Ni compounds ( = Y, La) and their stacked crystal structures
Jean-Claude Crivello, Valérie Paul-Boncour
The weak itinerant magnetic properties of Ni compounds with = {Y, La} have been investigated using electronic band structure calculations in the relation with their po…
Looking for new thermoelectric materials among the TMX intermetallics using high-throughput calculations
Celine Barreteau, Jean-Claude Crivello, Jean-Marc Joubert +1
Within 4 different crystal structures, 2280 ternary intermetallic configurations have been investigated via high-throughput density functional theory calculations in order to disco…
Magnetic and structural properties of nanocrystalline PrCo
K. Younsi, V. Russier, L. Bessais +1
The structure and magnetic properties of nanocrystalline PrCo obtained from high energy milling technique are investigated by X-ray diffraction, Curie temperature determination…