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The Z method is a popular atomistic simulation method for determining the melting temperature where a sequence of molecular dynamics runs are carried out to target the lowest system energy where the solid always melts. Homogeneous melting…
Algorithms based on the particle flow approach are becoming increasingly utilized in collider experiments due to their superior jet energy and missing energy resolution compared to the traditional calorimeter-based measurements. Such…
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…
Evolutionary crystal structure prediction searches have been employed to explore the ternary Li-F-H system at 300 GPa. Metastable phases were uncovered within the static lattice approximation, with LiF$_3$H$_2$, LiF$_2$H, Li$_3$F$_4$H,…
In statistical physics, the efficiency of tempering approaches strongly depends on ingredients such as the number of replicas $R$, reliable determination of weight factors and the set of used temperatures, ${\mathcal T}_R = \{T_1, T_2,…
Single-phase body-centered cubic (BCC) refractory multi-principal element alloys (RMPEAs) offer potential for developing alloys with exceptional strength. However, the compositional design space is immense. Exhaustively mapping this space…
Due to its high energy efficiency and environmental friendliness, solid-state cooling based on the barocaloric (BC) effect represents a promising alternative to traditional refrigeration technologies relying on greenhouse gases. Plastic…
We report on calorimetry under applied hydrostatic pressure and magnetic field at the antiferromagnetic (AFM)-ferromagnetic (FM) transition of Fe$_{49}$Rh$_{51}$. Results demonstrate the existence of a giant barocaloric effect in this…
Thermal energy storage (TES) is increasingly recognized as an essential component of efficient Combined Heat and Power (CHP), Concentrated Solar Power (CSP), Heating Ventilation and Air Conditioning (HVAC), and refrigeration as it reduces…
Development of geothermal energy and basin-scale simulations of fluid and heat flow both suffer from uncertain physical rock properties at depth. Therefore, building better prognostic models are required. We analysed hydraulic and thermal…
In this work we propose a new algorithm for the computation of statistical equilibrium quantities on a cubic lattice when both an energy and a statistical temperature are involved. We demonstrate that the pivot algorithm used in situations…
We use functional, Fr\'echet, derivatives to quantify how thermodynamic outputs of a molecular dynamics (MD) simulation depend on the potential used to compute atomic interactions. Our approach quantifies the sensitivity of the quantities…
We report computational uncertainties in Boltzmann Transport Equation (BTE)-based lattice thermal conductivity prediction of 50 diverse semiconductors from the use of different BTE solvers (ShengBTE, Phono3Py, and in-house code) and…
Vibrational entropy plays a central role in determining phase stability and temperature dependent behavior in materials, yet its calculation from first-principles phonon methods remains computationally demanding. In this work, we combine…
Using extensive Monte Carlo simulations, we clarify the critical behaviour of the 3 dimensional simple cubic Ising Fully Frustrated system. We find two transition temperatures and two long range ordered phases. Within the present numerical…
In this work, we systematically assess the performance of a new method from [H. Shah et al., Phys. Rev. C 113, L012201] for locating the QCD critical point using constant-entropy contours by testing it against various effective QCD…
The bottleneck in modern thermoelectric power generation and cooling is the low energy conversion efficiency of thermoelectric materials. The detrimental effects of lattice phonons on performance can be mitigated, but achieving a high…
Metal-insulator transition (MIT) materials are a useful platform for emerging microelectronic, optoelectronic, and neuromorphic devices, but their discovery is hindered by the high computational cost of electronic structure modeling, the…
This article demonstrates an undergraduate experiment for the determination of specific heat capacities of various solids based on a calorimetric approach, where the solid vaporizes a measurable mass of liquid nitrogen. We demonstrate our…
Cubic B2 FeRh exhibits a metamagnetic transition [(111) antiferromagnet (AFM) to ferromagnet (FM)] around 353 K and remains structurally stable at higher temperatures. However, the calculated zero-Kelvin phonons of AFM FeRh exhibit…