Results 81 to 90 of about 164,402 (291)

BACH, a Bayesian Optimization Protocol for Accurate Coarse‐Grained Parameterization of Organic Liquids

Advanced Functional Materials, EarlyView.
We present a fully automated Bayesian optimization (BO) protocol for the parameterization of nonbonded interactions in coarse‐grain CG force fields (BACH). Using experimental thermophysical data, we apply the protocol to a broad range of liquids, spanning linear, branched, and unsaturated hydrocarbons, esters, triglycerides, and water.
Janak Prabhu, Akhil Pratap Singh, Pablo Campomanes, Stefano Vanni   +3 more
wiley   +1 more source

Negative mixing enthalpy approach for advanced multi-component alloys: a perspective for high strength yet ductile alloy development

Materials Research Letters
In high-entropy alloys (HEA), mixing entropy governs element distribution, while mixing enthalpy dictates interatomic interactions, influencing the formation of solid solutions or intermetallic compounds.
Jiaqi Meng, Xuefei Chen, Zibing An, Yi Liu, Yonghao Zhao, Hao Zhou, Xiaodong Han   +6 more
doaj   +1 more source

A Calorimetric and Thermodynamic Investigation of the Synthetic Analogue of Mandarinoite, Fe₂(SeO₃)₃·5H₂O

Geosciences, 2018
Thermophysical and thermochemical calorimetric investigations were carried out on the synthetic analogue of mandarinoite. The low-temperature heat capacity of Fe 2 ( SeO 3 ) 3 · 5 H 2 O ( cr ) was measured using adiabatic ...
Maxim I. Lelet, Marina V. Charykova, Astrid Holzheid, Brendan Ledwig, Vladimir G. Krivovichev, Evgeny V. Suleimanov   +5 more
doaj   +1 more source

Defect physics of BaCuChF (Ch=S, Se, Te) p-type transparent conductors

, 2010
Native point defects, defect complexes, and oxygen impurities in BaCuChF were studied using density functional theory calculations, self-consistent thermodynamic simulations, and various experimental techniques.
Schneider, G., Tate, J., Zakutayev, A.
core   +2 more sources

Atomic Layer Deposition in Transistors and Monolithic 3D Integration

Advanced Functional Materials, EarlyView.
Transistors are fundamental building blocks of modern electronics. This review summarizes recent progress in atomic layer deposition (ALD) for the synthesis of two‐dimensional (2D) metal oxides and transition‐metal dichalcogenides (TMDCs), with particular emphasis on their enabling role in monolithic three‐dimensional (M3D) integration for next ...
Yue Liu, Taoyu Zou, Cheng‐Yan Xu, Liang Zhen, Yang Li, Yong‐Young Noh   +5 more
wiley   +1 more source

Direct Determination Of γ′ / γ′+γ / γ Phase Boundaries In Ni-Al-Cr System Based On Enthalpy Of Formation Results Obtained By Calorimetric Solution Method

Archives of Metallurgy and Materials, 2015
The work is a continuation of the research carried out on a high-temperature calorimeter solution type on alloys from Ni-Al-Cr system. Thanks to the construction innovation introduced by authors the device allows the determination of the formation ...
Maciąg T., Rzyman K., Węcki B.
doaj   +1 more source

Unlocking Multi‐Valley Energy Pockets and Interface‐Induced Phonon Filtering in InSb Thermoelectrics by Reaction‐Driven Interface Engineering

Advanced Functional Materials, EarlyView.
InSb, a narrow‐bandgap semiconductor with high carrier mobility, is promising for thermoelectric energy conversion but suffers from high lattice thermal conductivity and strong bipolar conduction. Here, in situ interface engineering using Co2O3 nanoprecursors forms hierarchical CoSbx/In2O3/CoSb3 heterostructures that enhance phonon scattering and ...
Jiwu Xin, Xiao Yang, Xiao‐Lei Shi, Chengyun Xu, Xi Ling, Pengyu Zhang, Jinfeng Dong, Yong Du, Haisheng Chen, Ting Zhang, Zhi‐Gang Chen   +10 more
wiley   +1 more source

Particle In Cell Simulation of Combustion Synthesis of TiC Nanoparticles

, 2004
A coupled continuum-discrete numerical model is presented to study the synthesis of TiC nanosized aggregates during a self-propagating combustion synthesis (SHS) process. The overall model describes the transient of the basic mechanisms governing the SHS
Badhuri, Bardenhagen, Burgess, Carslaw, de Gennes, Dunmead, Frenkel, G. Lapenta, G. Maizza, G. Zuccaro, Hockney, Kanury, Lakshmikantha, Lakshmikantha, Makino, Merzhanov, Polson, Rapaport, Reif, Saad, Tanabe, Touloukian, Touloukian, Weiner   +23 more
core   +1 more source

Formation of Quasi‐Decoupling Interface on Li‐Metal Anodes in High Donor Electrolyte

Advanced Functional Materials, EarlyView.
Li‐metal anode (LMA) is stabilized by introducing Li2Te2 as an electrolyte additive for Li‐metal batteries. Upon contact with Li, Li2Te2 spontaneously converts to Li2Te, which electronically isolates Li from dimethyl sulfoxide due to its large bandgap and minimal Bader charge transfer.
Hyerim Kim, Sunggun Lim, Shivam Kansara, Jimin Park, Hyoju Lee, Hyokyeong Kang, Soohyung Park, Chihyun Hwang, Hansu Kim, Jang‐Yeon Hwang   +9 more
wiley   +1 more source

Dehydration kinetics and thermochemistry of selected hydrous phases, and simulated gas release pattern in carbonaceous chondrites [PDF]

As part of our continued program of study on the volatile bearing phases and volatile resource potential of carbonaceous chondrite, results of our experimental studies on the dehydration kinetics of talc as a function of temperature and grain size (50 to
Bose, Kunal, Ganguly, J.
core   +1 more source