相关论文: The energetic and structural properties of bcc NiC…

Proposed as blanket structural materials for fusion power reactors, reduced activation ferritic/martensitic (RAFM) steel undergoes volume expanding and contracting in a cyclic mode under service environment. Particularly, being subjected to…

We have calculated the electronic structure of the tetragonal L1$_0$ ordered FeCu by solving self-consistently a tight-binding Hamiltonian for s, p and d electrons. We have found by total energy calculation that this structure is…

It has been known that even though two elemental metals, $X$ and $Y$, are immiscible, they can form alloys on surfaces of other metal $Z$. In order to understand such surface alloying of immiscible metals, we study the energetic stability…

We investigate the thermodynamics and phase stability of the AlTiVCr lightweight high-entropy alloy using a combination of ab initio electronic structure calculations, a concentration wave analysis, and atomistic Monte Carlo simulations. In…

We report on a study of (001) oriented fcc Fe-Ni alloy surfaces which combines first-principles calculations and low-temperature STM experiments. Density functional theory calculations show that Fe-Ni alloy surfaces are buckled with the Fe…

The body centered cubic (BCC) high entropy alloys MoNbTaW and MoNbTaVW show exceptional strength retention up to 1900K. The mechanistic origin of the retained strength is unknown yet is crucial for finding the best alloys across the immense…

We present results of an extensive set of first-principles density functional theory calculations of point defect formation, binding and clustering energies in austenitic Fe with dilute concentrations of Cr and Ni solutes.

Using first-principles calculations based on density functional theory, we have studied the mechanical, electronic, and magnetic properties of Heusler alloys, namely, Ni$_{2}BC$ and Co$_{2}BC$ ($B$ = Sc, Ti, V, Cr and Mn as well as Y, Zr,…

Prompted by the recent report on the evidence for superconductivity at ambient temperature and pressure in nanostructures of silver particles embedded into a gold matrix [arXiv:1807.08572], we have exploited first principles materials…

We consider, theoretically and experimentally, the effects of structural disorder, quantum and thermal fluctuations in the magnetic and transport properties of certain ferromagnetic alloys.We study the particular case of UCu2Si(2-x)Ge(x).…

The electronic, magnetic, and thermodynamic properties of ordered and chemically disordered FeRh alloy is studied using ab-initio methods. The equiatomic Fe$_{50}$Rh$_{50}$ composition is reported for both ordered and disordered phases.…

Motivated by interest in the elastic properties of high strength amorphous metals, we examine the elastic properties of select crystalline phases. Using first principles methods, we calculate elastic moduli in various chemical systems…

Atomic structures of Al-Co-Cu decagonal quasicrystals (QCs) are investigated using empirical oscillating pair potentials (EOPP) in molecular dynamic (MD) simulations that we enhance by Monte Carlo (MC) swapping of chemical species and…

Employing first-principles calculations we study the structural, electronic and magnetic properties of the [Sc$_{1-x}$V$_x$]C and [Sc$_{1-x}$V$_x$]Si alloys. In their equilibrium rocksalt structure all alloys are non-magnetic. The…

Recent experimental works reported observation of the {\omega} structure in steel. Here, stability of the {\omega} structure in steel is investigated based on first-principles with special interests in effects of interstitial C atoms. The…

Bulk Au-Fe alloys separate into Au-based fcc and Fe-based bcc phases, but L1$_0$ and L1$_2$ orderings were reported in single-phase Au-Fe nanoparticles. Motivated by these observations, we study the structural and ordering energetics in…

The interaction between edge dislocations and Guinier-Preston zones in an Al-Cu alloy was analyzed by means of atomistic simulations. The different thermodynamic functions that determine the features of these obstacles for the dislocation…

The elastic and magnetic properties, thermodynamical stability, deviation from stoichiometry and order/disorder transformations of phases that are relevant to Be alloys were investigated using density functional theory simulations coupled…

Modern engineering alloys have bespoke microstructures, where features such as precipitates are used to control properties. In many Ni-based alloys, carbo-nitride precipitates are introduced to strengthen and improve performance. These…

Most elemental metals under ambient conditions adopt simple structures such as BCC, FCC and HCP in specific groupings across the Periodic Table, and on compression, many of these elements undergo transitions to surprisingly complex…