相关论文: Machine learning-based prediction of elastic prope…
Deformation of crystalline materials is an interesting example of complex system behaviour. Small samples typically exhibit a stochastic-like, irregular response to externally applied stresses, manifested as significant sample-to-sample…
The Young's modulus and the internal friction of amorphous Fe$_{90}$Zr$_{10}$ alloy were measured near the Curie temperature using the vibrating reed technique. The modulus shows softening around $T_c\approx 227K$ and the internal friction…
High-temperature alloy design requires a concurrent consideration of multiple mechanisms at different length scales. We propose a workflow that couples highly relevant physics into machine learning (ML) to predict properties of complex…
Theoretical predictions of the ideal strength of materials range from E/30 to E/10 (E is Young's modulus). However, despite intense interest over the last decade, the value of the ideal strength that can be attained experimentally for…
While traditional trial-and-error methods for designing amorphous alloys are costly and inefficient, machine learning approaches based solely on composition lack critical atomic structural information. Machine learning interatomic…
The art of making structural, polymeric and metallic glasses is rapidly developing with many applications. A limitation to their use is their mechanical stability: under increasing external strain all amorphous solids respond elastically to…
The mechanical characteristics of a monolithic (non-porous) crystalline or amorphous material are described by a well-defined set of quantities. It is possible to change the mechanical properties by introducing porosity into this material:…
Warm forming processes have been successfully applied at laboratory level to overcome some important drawbacks of the Al-Mg alloys, such as poor formability and large springback. However, the numerical simulation of these processes requires…
The first version of the machine learning greybox model i-Melt was trained to predict latent and observed properties of K$_2$O-Na$_2$O-Al$_2$O$_3$-SiO$_2$ melts and glasses. Here, we extend the model compositional range, which now allows…
We explore the use of characteristic temperatures derived from molecular dynamics to predict aspects of metallic Glass Forming Ability (GFA). Temperatures derived from cooling curves of self-diffusion, viscosity, and energy were used as…
Traditionally, alloying and thermal treatment are considered as the main tools for design of new materials. Application of first-principles simulations can significantly accelerate the process of materials design, however, to account for…
Nonlinear elastic theory studies the elastic constants of a material (such as Young's modulus or bulk modulus) as a power series in the applied load. The inverse bulk modulus K, for example depends on the compression P: $ {1/ K(P)} = c_0 +…
Using positional data from video-microscopy of a two-dimensional colloidal system and from simulations of hard discs we determine the wave-vector-dependent normal mode spring constants in the supercooled fluid and glassy state,…
Using positional data from video-microscopy we determine the elastic moduli of two-dimensional colloidal crystals as a function of temperature. The moduli are extracted from the wave-vector-dependent normal mode spring constants in the…
Traditionally, yield strength prediction relies on detailed and resource-intensive microstructural characterization combined with empirical equations. However, quantifying microstructural feature length scales for novel processes like…
Magnesium alloys are attractive options for temporary bio-implants because of their biocompatibility, controlled corrosion rate, and similarity to natural bone in terms of stiffness and density. Nevertheless, their low mechanical strength…
We present a comprehensive first-principles study of the structural and elastic properties of 2H-MX$_2$ transition metal dichalcogenides (TMDs) (M = W, Mo, Ta, Nb; X = S, Se). Using density functional theory with various van der Waals…
In the pursuit of developing high-temperature alloys with improved properties for meeting the performance requirements of next-generation energy and aerospace demands, integrated computational materials engineering (ICME) has played a…
An analytic model of the shear modulus applicable at temperatures up to melt and at all densities is presented. It is based in part on a relation between the melting temperature and the shear modulus at melt. Experimental data on argon are…
Rapidly cooling a liquid may result in a glass transition, creating an amorphous solid whose shear and bulk moduli are finite. Even when done with constant density, these resulting moduli depend strongly on the rate of cooling.…