Related papers: Accelerating the Search for Superconductors Using …
To synthesize a new superconductor which has a critical temperature, Tc, exceeding the room temperature, one needs to know what chemical components to start with. This chapter presents analysis of experimental data which allow one to draw a…
Quantitative descriptions of the structure-thermal property correlation have been a bottleneck in designing materials with superb thermal properties. In the past decade, the first-principles phonon calculations using density functional…
We survey the landscape of binary hydrides across the entire periodic table from 10 to 500 GPa using a crystal structure prediction method. Building a critical temperature ($T_c$) model, with inputs arising from density of states…
Machine learning and high-throughput screening approaches to superconductor discovery require physically meaningful descriptors that capture essential physics while remaining computationally tractable. The superfluid weight is an ideal…
Polymers, integral to advancements in high-tech fields, necessitate the study of their thermal conductivity (TC) to enhance material attributes and energy efficiency. The TC of polymers obtained by molecular dynamics (MD) calculations and…
Prediction of toxicity levels of chemical compounds is an important issue in Quantitative Structure-Activity Relationship (QSAR) modeling. Although toxicity prediction has achieved significant progress in recent times through deep learning,…
Effective thermal conductivity is an important property of composites for different thermal management applications. Although physics-based methods, such as effective medium theory and solving partial differential equation, dominate the…
We describe high-Tc superconductivity in layered materials within a BCS theory as a BEC of massless-like Cooper pairons satisfying a linear dispersion relation, and propagating within quasi-2D layers of finite width defined by the charge…
The quest to identify new superconducting materials with enhanced properties is hindered by the prohibitive cost of computing electron-phonon spectral functions, severely limiting the materials space that can be explored. Here, we introduce…
One of the reasons for the lack of understanding of both the mechanisms underlying the HTSC phenomenon and of the instability of materials with Tc > 300 K may be the widely accepted but wrong ideas about the types of chemical bonding in a…
The problems of participation of crystal chemical factors in creating of conditions to occurrence of a superconducting state in layered superconductors are considered. On the basis of the experimental data, given in the literature, new…
We use a random forest model to predict the critical cooling rate (RC) for glass formation of various alloys from features of their constituent elements. The random forest model was trained on a database that integrates multiple sources of…
Materials design aims to discover novel compounds with desired properties. However, prevailing strategies face critical trade-offs. Conventional element-substitution approaches readily and adaptively incorporate various domain knowledge but…
Ultrahigh lattice thermal conductivity materials hold great importance since they play a critical role in the thermal management of electronic and optical devices. Models using machine learning can search for materials with outstanding…
The recent discoveries of many metal superhydrides provide a new route to room-temperature superconductors. However, their stability and structure trends and the large chemical driving force needed to dissociate H2 molecules and form H…
Thermodynamics is fundamental for understanding and synthesizing multi-component materials, while efficient and accurate prediction of it still remain urgent and challenging. As a demonstration of the "Divide and conquer" strategy…
A review is given for the theoretical framework to give a reliable prediction of the superconducting transition temperature Tc from first principles, together with a practical strategy for its application to actual materials with…
The 2014-2015 prediction, discovery, and confirmation of record high temperature superconductivity above 200K in H$_3$S, followed by the 2018 extension to superconductivity in the 250-280K range in lanthanum hydride, marks a new era in the…
Superconductivity allows electrical current to flow without any energy loss, and thus making solids superconducting is a grand goal of physics, material science, and electrical engineering. More than 16 Nobel Laureates have been awarded for…
We employed a machine-learning assisted approach to search for superconducting hydrides under ambient pressure within an extensive dataset comprising over 150 000 compounds. Our investigation yielded around 50 systems with transition…