相关论文: On the miscibility gap in tungsten-based alloys
We propose a computational method to measure the configurational entropy in generic polydisperse glass-formers. In particular, our method resolves issues related to the diverging mixing entropy term due to a continuous polydispersity. The…
When exploring new magnetic materials, the effect of alloying plays a crucial role for numerous properties. By altering the alloy composition, it is possible to tailor, e.g., the Curie temperature ($T_\text{C}$). In this work, $T_\text{C}$…
By taking advantage of the molecular weight dependence of the glass transition of polymers and their ability to form perfectly miscible blends, we propose a way to modify the fragility of a system, from fragile to strong, keeping the same…
Half-Heusler (HH) alloys are potential thermoelectric materials for use at elevated temperatures due to their high Seebeck coefficient and superior mechanical and thermal stability. However, their enhanced lattice thermal conductivity is…
High-entropy alloys are solid solutions of multiple principal elements, capable of reaching composition and feature regimes inaccessible for dilute materials. Discovering those with valuable properties, however, relies on serendipity, as…
A novel W-based refractory high entropy alloy with outstanding radiation resistance has been developed. The alloy was grown as thin films showing a bimodal grain size distribution in the nanocrystalline and ultrafine regimes and a unique 4…
We have developed a method to accurately and efficiently determine the vibrational free energy as a function of temperature and volume for substitutional alloys from first principles. Taking Ti$_{1-x}$Al$_x$N alloy as a model system, we…
We propose an efficient ab initio framework to compute the Gibbs energy of the transition state in vacancy-mediated diffusion including the relevant thermal excitations at density-functional-theory level. With the aid of a bespoke…
The metastable states of a glass are counted by adding a weak pinning field which explicitly breaks the ergodicity. Their entropy, that is the logarithm of their number, is extensive in a range of temperatures $T_G < T < T_C$ only, where…
Effects of miscibility in interacting two-component classical fluids are relevant in a broad range of daily applications. When considering quantum systems, two-component Bose-Einstein condensates provides a well controlled platform where…
Understanding the non-equilibrium behavior of stainless steel under extreme electronic excitation remains a critical challenge for laser processing and radiation science. We employ a hybrid framework integrating density-functional tight…
Three different special quasirandom structures (SQS) of the substitutional hcp $A_{1-x}B_x$ binary random solutions ($x=0.25$, 0.5, and 0.75) are presented. These structures are able to mimic the most important pair and multi-site…
Tungsten exhibits exceptional temperature and radiation resistance, making it well-suited for applications in extreme environments such as nuclear fusion reactors. Additive manufacturing offers geometrical design freedom and rapid…
The characterization of irreversibility in general quantum processes is an open problem of increasing techno- logical relevance. Yet, the tools currently available to this aim are mostly limited to the assessment of dynamics induced by…
We present an approach to calculate the atomic bulk solubility in binary alloys based on the statistical-thermodynamic theory of dilute lattice gas. The model considers all the appropriate ground states of the alloy and results in a simple…
We present an analysis of two thermodynamic techniques for determining equilibria of self-gravitating systems. One is the Lynden-Bell entropy maximization analysis that introduced violent relaxation. Since we do not use the Stirling…
According to classical Miedema theory, reducing crystals to the order of nanometer sizes might greatly modulate the mixing enthalpy of elements, thus enabling the invention of a lot of new bulk-immiscible alloys. Although numerous alloys…
In this study an automated software model using digital image processing techniques is proposed for extracting the image characteristics and contiguity of liquid phase sintered tungsten heavy alloys. The developed model takes a typical…
In this paper, we derive corrections to the subleading logarithmic term of the entanglement entropy in systems with spontaneous broken continuous symmetry. Using quantum Monte Carlo simulations, we show that the improved scaling formula…
A key objective of computational solid state physics is to predict electronic properties of periodic materials. However, electronic structure simulations based on density functional theory fail to predict experimental results if…