相关论文: cij: A Python code for quasiharmonic thermoelastic…
A Crystal Plasticity Finite Element (CPFE) framework is proposed for modeling the non-Schmid yield behavior of L12 type Ni3Al crystals and Ni-based superalloys. This framework relies on the estimation of the non-Schmid model parameters…
We compare the various chirality measures most widely used in the literature to quantify chiral symmetry in extended solids, i.e., the continuous chirality measure, the Hausdorff distance, and the angular momentum. By studying these…
New interatomic potentials describing defects, plasticity and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperature requires an efficient and accurate method to determine…
Topological materials attract a considerable research interest because of their characteristic band structure giving rise to various new phenomena in quantum physics. Beside this, they are tempting from a functional materials point of view:…
Mixed atomistic and continuum methods offer the possibility of carrying out simulations of material properties at both larger length scales and longer times than direct atomistic calculations. The quasi-continuum method links atomistic and…
Thermo-elastic behavior of perfect single crystal is considered. The crystal is represented as a set of interacting particles (atoms). The approach for determination of equivalent continuum values for the discrete system is proposed.…
In this article, a semianalytical approach for demonstrating elastic waves propagation in nanostructures has been presented based on the modified couple-stress theory including acceleration gradients. Using the experimental results and…
While the ongoing search to discover new high-entropy systems is slowly expanding beyond metals, a rational and effective method for predicting "in silico" the solid solution forming ability of multi-component systems remains yet to be…
We have studied how 2- and 3- dimensional systems made up of particles interacting with finite range, repulsive potentials jam (i.e., develop a yield stress in a disordered state) at zero temperature and applied stress. For each…
In the present work, we propose a self-optimization wavelet-learning method (SO-W-LM) with high accuracy and efficiency to compute the equivalent nonlinear thermal conductivity of highly heterogeneous materials with randomly hierarchical…
Semi-analytic expressions for the electron cyclotron emission (ECE) shape function are developed for arbitrary high harmonics. The integrand of the ${m}^{\mathrm{th}}$ harmonic ECE shape function is fitted with the readily-integrable test…
The present work explores the suitability of Al-Cu-Si ternary alloys as hightemperature metallic phase change materials (PCMs) for thermal energy storage systems (TESS) operating between 550__C and 850__C. While prior research has primarily…
Semi-empirical interatomic potentials have been developed for Al, alpha-Ti, and gamma-TiAl within the embedded atomic method (EAM) by fitting to a large database of experimental as well as ab-initio data. The ab-initio calculations were…
In this work, we report the fabrication of a high temperature measurement setup to measure Figure of merit (ZT). This setup facilitates the simultaneous measurement of Seebeck coefficient ({\alpha}), thermal conductivity (\kappa), and…
Crystal surfaces are sensitive to the surrounding environment, where atoms left with broken bonds reconstruct to minimize surface energy. In many cases, the surface can exhibit chemical properties unique from the bulk. These differences are…
Mechanical forces can selectively destabilize chemical bonds of molecular systems, particularly in biological and synthetic polymers. While experimental and theoretical methods have advanced our understanding of mechanochemical processes,…
The remarkable finding of this work is the linear correlation between the critical temperature of superconducting (SC) transition, Tc, and the room-temperature half-width of angular correlation of positron annihila- tion phonons (ACPAP),…
Fractional calculus has been proved to be very effective in representing the visco-elastic relaxation response of materials with memory such as polymers. Moreover, in modelling the temperature dependency of the material functions in…
We present a temperature-dependent extension of the approximate electronic conductivity formula of Hindley and Mott that leverages time-averaged fluctuations of the electronic density of states obtained from ab initio molecular dynamics. By…
Available information concerning the elastic moduli of refractory carbides at temperatures (T) of relevance for practical applications is sparse and/or inconsistent. We carry out ab initio molecular dynamics (AIMD) simulations at T = 300,…