相关论文: cij: A Python code for quasiharmonic thermoelastic…
The site-doping strategy of barium titanate (BaTiO3) is a promising way to develop new lead-free materials for energy with enhanced dielectric and piezoelectric properties. A novel strategy to elaborated pure and crystalline…
Predicting quasicrystal structures is a multifaceted problem that can involve predicting a previously unknown phase, predicting the structure of an experimentally observed phase, or predicting the thermodynamic stability of a given…
Thorough characterization of the thermo-mechanical properties of materials requires difficult and time-consuming experiments. This severely limits the availability of data and it is one of the main obstacles for the development of effective…
Crystal structure prediction is a central problem of theoretical crystallography and materials science, which until mid-2000s was considered intractable. Several methods, based on either energy landscape exploration$^{1,2}$ or, more…
Atomic-resolution cryogenic scanning transmission electron microscopy (cryo-STEM) has provided a path to probing the microscopic nature of select low-temperature phases in quantum materials. Expanding cryo-STEM techniques to broadly tunable…
In glasses and other disordered materials, measurements of the vibrational density of states reveal that an excess number of long-wavelength (low-frequency) modes, as compared to the Debye scaling seen in crystalline materials, is…
At ambient pressure tin transforms from its ground-state semi-metal $\alpha$-Sn (diamond structure) phase to the compact metallic $\beta$-Sn phase at 13$^\circ$C (286K). There may be a further transition to the simple hexagonal $\gamma$-Sn…
The relative stability of two-dimensional soft quasicrystals is examined using a recently developed projection method which provides a unified numerical framework to compute the free energy of periodic crystal and quasicrystals. Accurate…
The thermo-electrical properties of a complex silicon cantilever structure used in thermal scanning probe lithography are modeled based on well established empirical laws for the thermal conductivity in silicon, the electrical conductivity…
A first-principles method is presented to calculate elastic constants up to the fourth order of crystals with the cubic and hexagonal symmetries. The method relies on the numerical differentiation of the second Piola-Kirchhoff stress tensor…
We present a first-principles implementation of the stochastic path-integral approach proposed by Liu et al. [H. Liu, Y. Yuan, D. Liu, X.-Z. Li, and J. Shi, Phys. Rev. Research 2, 013340 (2020)] for estimating the superconducting transition…
Thermally activated processes are key to understanding the dynamics of physical systems. Thermal diffusion of (quasi-)particles for instance not only yields information on transport and dissipation processes but is also an exponentially…
Bottom-up design of high-entropy ceramics is a promising approach for realizing materials with unique combination of high hardness and fracture-resistance at elevated temperature. This work offers a simple yet fundamental design criterion -…
In this article, we discuss the stability of soft quasicrystalline phases in a coupled-mode Swift-Hohenberg model for three-component systems, where the characteristic length scales are governed by the positive-definite gradient terms.…
Constructing an accurate atomistic model for the high-pressure phases of tin (Sn) is challenging because properties of Sn are sensitive to pressures. We develop machine-learning-based deep potentials for Sn with pressures ranging from 0 to…
State-of-the-art lattice QCD studies of hot and dense strongly interacting matter currently rely on extrapolation from zero or imaginary chemical potentials. The ill-posedness of numerical analytic continuation puts severe limitations on…
Computing the temperature and stress dependence of the full elastic constant tensor from first-principles in non-cubic materials remains a challenging problem. Here we circumvent the aforementioned challenge via the generalized…
We calculate thermodynamic quantities of HP lattice proteins by means of a multicanonical chain growth algorithm that connects the new variants of the Pruned-Enriched Rosenbluth Method (nPERM) and flat histogram sampling of the entire…
A suspended system for measuring the thermal properties of membranes is presented. The sensitive thermal measurement is based on the 3$\omega$ dynamic method coupled to a V$\ddot{o}$lklein geometry. The device obtained using micro-machining…
The multidimensional topography of the collective potential energy function of a so-called strong glass former (silica) is analyzed by means of classical molecular dynamics calculations. Features qualitatively similar to those of fragile…