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Magnesium dihydride ($\mgh$) stores 7.7 weight % hydrogen, but it suffers from a high thermodynamic stability and slow (de)hydrogenation kinetics. Alloying Mg with lightweight transition metals (TM = Sc, Ti, V, Cr) aims at improving the…
Using ab initio Density Functional Theory (DFT) calculations, we investigate the electronic structure, phase stability, and magnetic properties of equiatomic binary alloys between Al and 3d magnetic transition elements (Cr, Mn, Fe, Co, and…
Intermetallic compounds are key materials for energy transition as they form reversible hydrides that can be used for solid state hydrogen storage or as anodes in batteries. ABy compounds (A = Rare Earth (RE); B = transition metal; 2 < y <…
The changes in the electronic properties of the substitutionally disordered MgC(Ni_{1-x}T_{x})_{3} (T=Fe, Co or Cu) alloys are studied using the atomic sphere formulation of the Korringa-Kohn-Rostoker coherent-potential approximation method…
AB5 compounds (A = rare earth, B = transition metal) have been widely studied as anodes for Ni-MH applications. However, they have reached their technical limitations and the search for new promising materials with high capacity is…
Hydrogen is key in reducing greenhouse gas emissions in materials production. At the same time, it significantly affects mechanical properties, often causing unwanted embrittlement. However, rather than solely addressing these…
Hydrogen storage remains a key challenge for the development of a sustainable hydrogen energy system, where materials must satisfy requirements on storage capacity, thermodynamics, kinetics, and reversibility. Complex borohydrides are…
Light-weight alloys are essential pillars of transportation technologies. They also play a crucial role to achieve a more green and cost-effective aerospace technologies. Magnesium-lithium-aluminum (Mg-Li-Al) alloys are auspicious…
Using first-principles density functional theory based calculations, we analyze the structural stability of small clusters of 3$d$ late transition metals. We consider the relative stability of the two structures - layer-like structure with…
The segregation and ordering behavior of light interstitials (B, C, and N) in Cr30-Ni is examined, as these elements are critical for grain boundary stability and high-temperature mechanical performance in Ni-based superalloys. Using Monte…
Results of crystallographic refinement, the relationship between electron counts and structural stability, and magnetic characterization of YT$_x$Ge$_2$ (T= Cr, Mn, Fe, Co, and Ni) prepared using the arc melting method are presented. These…
Interconnect materials with ultralow dielectric constant, and good thermal and mechanical properties are crucial for the further miniaturization of electronic devices. Recently, it has been demonstrated that ultrathin amorphous boron…
We report on a solution-growth based method to synthesise single crystals of Y$_2$Co$_3$ and on its structural and magnetic properties. We find that Y$_2$Co$_3$ crystallizes in the La2Ni3-type orthorhombic structure with space group Cmce…
High-throughput density functional calculations are used to investigate the effect of interstitial B, C and N atoms on 21 alloys reported to crystallize in the cubic Cu$_3$Au structure. It is shown that the interstitials can have a…
The series of intermetallic compounds $R$NiSi$_3$ ($R$ = rare earth) shows interesting magnetic properties evolving with $R$ and metamagnetic transitions under applied magnetic field for some of the compounds. The microscopic magnetic…
In rare-earth permanent magnets (REPM's), trade-off's between intrinsic magnetic properties are often encountered. A recent example is SmFe$_{12}$ where excellent magnetic properties can be achieved at the sacrifice of bulk structure…
Compositionally complex materials (CCMs) present a potential paradigm shift in the design of magnetic materials. These alloys exhibit long-range structural order coupled with limited or no chemical order. As a result, extreme local…
This study explores Ti-containing complex concentrated alloys (CCAs) within the AlMoNbTiZr system, focusing on compositions located in regions of the Bo-Md diagram characterized by low bond order (Bo) and d-orbital energy level (Md). Four…
Generally, one has two strategies to achieve magnetic frustration: through geometric means or interactions with different length scales. As the former leads to much simpler theoretical treatments it is favored and so magnetic sublattices…
Ni-Mn-Ga is interesting as a prototype of a magnetic shape-memory alloy showing large magnetic field induced strains. We present here results for the magnetic ordering of Mn-rich Ni-Mn-Ga alloys based on both experiments and theory.…