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Semiclassical electron and phonon transport from first principles: application to layered thermoelectrics
Thermoelectrics are a promising class of materials for renewable energy owing to their capability to generate electricity from waste heat, with their...
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Facets Formation of Ag3Sn Intermetallic in Sn-Bi-Ag Alloys: An EBSD and First-Principles Study
Ag 3 Sn intermetallic growth within Sn-Bi-Ag alloys during relatively slow cooling rates has a pronounced effect on the performance and reliability of...
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Dimension Compactification Naturally Follows from First Principles
According to modern physics, space-time originally was of dimension 11 or higher, but then additional dimensions became compactified, i.e., size in...
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Nonlinear Model-Predictive Control Using First-Principles Models
The common attribute in horizon-predictive control is the use of a dynamic model of the process and optimization to plan a sequence of future control...
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Low-pressure axial fan blade pitch angle optimization based on a first-principles model
Aiming at designing more efficient components for refrigeration systems, a first-principles axial fan model is put forward in this paper, consisting...
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Hierarchical AGI from First Principles
The paper provides evidence based on the free energy principle in favor of the hierarchical design of AGI. A neuro-symbolic hierarchical architecture...
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Machine Learning Interatomic Potentials: Keys to First-Principles Multiscale Modeling
Machine learning interatomic potentials (MLIPs) provide exceptional opportunities to accurately simulate atomistic systems and/or accelerate the...
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Polarization in graphene nanoribbons with inherent defects using first-principles calculations
This study demonstrates the mechanism of strain-induced polarization in defective armchair graphene nanoribbons (AGNRs) using first-principles...
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Predictive Crystal Plasticity Modeling of Single Crystal Nickel Based on First-Principles Calculations
To reduce reliance on experimental fitting data within the crystal plasticity finite element method, an approach is proposed that integrates...
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Design and preparation of aluminum alloy with high thermal conductivity based on CALPHAD and first-principles calculation
To obtain the aluminum alloy with high thermal and mechanical properties, the effects of alloying elements and the second phases on the thermal...
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Experimental and first-principles calculation of TiN growth mechanism on CeAlO3 surface in steel
Regular TiN is harmful to the toughness of steel, and its shape and size need to be controlled. Understanding the behavior of TiN precipitation on...
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A case study of the separation of copper-gold sulfide ore from pyrite using a novel flotation reagent scheme: Insight from first-principles calculations
Due to many problems such as pipe blockage, environmental pollution, and the difficulty of recovering precious metals, caused by extensive use of...
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Low-power phase-change memory cell based on a doped GeTe/InP heterostructure: a first-principles study
An access-transistor-free (0T1R) structure has been reported to have great advantages in reducing the area of the phase-change memory cell, but...
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Fundamental Understanding of Hydrogen Evolution Reaction on Zinc Anode Surface: A First-Principles Study
Hydrogen evolution reaction (HER) has become a key factor affecting the cycling stability of aqueous Zn-ion batteries, while the corresponding...
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First principles investigation of transition metal hydrides LiXH3 (X = Ti, Mn, and Cu) for hydrogen storage
Renewable energy prices are decreasing, making it easier to make energy systems that are good for the environment. High-density storage for renewable...
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A First-Principles Tool to Discover New Pyrometallurgical Refining Options
We demonstrate the opportunities of first-principles density functional theory (DFT) calculations for the development of new metallurgical refining...
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Effects of Aluminum and Molybdenum on the Phase Stability of Iron-Chromium Alloys: A First-Principles Study
The interaction between solute atoms is critical to the thermodynamic behavior of Fe-Cr alloys, but the effects of non-dilute Al and Mo on the Fe-Cr...
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First-principles analysis of intercalated doped zigzag MLGNR: prospects for nano-interconnect application
Intercalated doped zigzag multilayered graphene nanoribbon (zzMLGNR) plays a vital role in enhancing electrical properties by altering the structure...
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WCl3 monolayer: a first principles prediction of electronic and magnetic properties under an external electric field
This current study focuses on predicting the electronic and magnetic behaviors of WCl 3 monolayer when subjected to an external electric field. Unlike...
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Contact Electrification and Adhesion Between Carbon Nanotube and Graphene on Metal Surfaces: Insights from First-principles Study
The effect of contact electrification on adhesion has been debated in recent years for gecko and bio-inspired dry adhesion material. To understand...
