Shape memory alloys, like B2–CuZr, are a class of materials that have the ability to recover their original shape when subjected to specific thermomechanical conditions. In this work, we carry out molecular dynamics ...

In Fe-Pd ferromagnetic shape memory alloys a face-centered tetragonal (fct) martensite can be obtained when cooling the face-centered cubic austenite through the martensite transition. Nevertheless, further irreversible ...

The mechanical properties of metals with a body-centered cubic (bcc) structure, such as Nb, Ta, V, and their alloys, are modified with the introduction of interstitial impurities, such as O, N, C, or H. These metals can ...

The geometric and the electronic structures, the magnetic moments, and the magnetocrystalline anisotropy energy of bcc-Fe nanowires with z-axis along the (110) direction are calculated in the framework of ab initio ...

Ab initio molecular dynamics simulations carried out for tetragonal and orthorhombic distortions of iron closely follow the results of static-lattice electronic-structure calculations in revealing that the body-centered ...

The use of hydrogen as an alternative fuel has been investigated due to its great potential to be used as an energy vector. One of the challenges for its wide application is to store it safely and efficiently. Therefore, ...