Suchergebnisse - "computation/computing"

Model interatomic potentials for Fe–Ni–Cr–Co–Al high-entropy alloys von Farkas, Diana, Caro, Alfredo

“… A set of embedded atom model (EAM) interatomic potentials was developed to represent highly idealized face-centered cubic (FCC) mixtures of Fe–Ni–Cr–Co–Al at …”
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Improving photoelectric perfomance with hydrogen on Al-doped ZnO von Li, Lin, Zhang, Zhang, Wang, Jianpei, Yang, Ping

“… This paper gives a comprehensive analysis of the physical properties of Al-doped ZnO (AZO) and H–Al co-doped (HAZO), aiming to enhance the photoelectric …”
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When not to use machine learning: A perspective on potential and limitations von Carbone, Matthew R.

“… The unparalleled success of artificial intelligence (AI) in the technology sector has catalyzed an enormous amount of research in the scientific community. It …”
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Machine-learning potentials for crystal defects von Freitas, Rodrigo, Cao, Yifan

“… Decades of advancements in strategies for the calculation of atomic interactions have culminated in a class of methods known as machine-learning interatomic …”
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Computational design of 3D-printed active lattice structures for reversible shape morphing von Lumpe, Thomas S., Shea, Kristina

“… Active structures can adapt to varying environmental conditions and functional requirements by changing their shapes and properties, which makes them suitable …”
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The materials tetrahedron has a “digital twin” von Deagen, Michael E., Brinson, L. Catherine, Vaia, Richard A., Schadler, Linda S.

“… For over three decades, the materials tetrahedron has captured the essence of materials science and engineering with its interdependent elements of processing, …”
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Predicting the stability and properties of Lu2AC ceramics (A = Au, Al, Ga, In, Si, Ge, Sn, Pb, P, As, Se, Te) von Zhang, Fengjuan, Sun, Weiwei, Hu, Chunfeng, Feng, Qingguo

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Computational and experimental analyses of anticancer and antibiotic drug adsorption on inner surfaces of infusion tubing von Kang, Ryun, Ha, Juchan, Lee, Solpa, Kang, Ju-Seop, Kim, Hyunsoo, Jang, Yongwoo

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Agentic deep graph reasoning yields self-organizing knowledge networks von Buehler, Markus J.

“… We present an agentic, autonomous graph expansion framework that iteratively structures and refines knowledge in situ. Unlike conventional knowledge graph …”
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Datatractor: Metadata, automation, and registries for extractor interoperability in the chemical and materials sciences von Evans, Matthew L., Rignanese, Gian-Marco, Elbert, David, Kraus, Peter

“… Two key issues hindering the transition toward findable, accessible, interoperable, and reusable (FAIR) data science are the poor discoverability and …”
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Specialized modeling, database, and AI for Li-ion and Na-ion battery materials von Cahill, Benjamin, Wang, Lin, Ouyang, Bin

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High-energy density non-toxic cathodes based on LiMNbO4 (M = Ni, Co, Mn, Fe) composition for Li ion battery applications – density functional theory analysis von Chakrabarti, Shamik, Thakur, A. K.

“… We report density functional theory studies on novel, non-toxic, high-voltage, and high-energy density cathode materials based on LiMNbO 4 (M = Mn, Fe, Co, Ni) …”
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Molecular interactions effects on the transport of small molecules in polymer layers attached to surfaces von Serrano, Arianna, Frink, Laura J. D., van Swol, Frank, Malanoski, Anthony, Petsev, Dimiter N.

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Computational insights into the magnetoelectronic and half-metallic tendencies of K₂NaXI₆ (X = Sc, Ti, V) double perovskite compounds von Kheir Allah, Mohammed, Bensaid, Djillali, Mokaddem, Khadidja, Bensafa, Imad Khaled, Nour-Eddine Benkhettou, Bencherif, Kaddour

“… Double perovskites have gained prominence in materials science due to their unique properties and diverse applications. Our study explores the …”
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Emerging applications: Neuromorphic computing and reservoir computing von Toprasertpong, Kasidit, Mikolajick, Thomas, Datta, Suman, Huang, Qianqian, Takagi, Shinichi

“… The emergence of doped hafnium oxide (HfO 2 )-based ferroelectric films has enabled highly scalable and silicon-compatible ferroelectric devices, opening new …”
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A point field driven approach to process metrics based on laser powder bed fusion additive manufacturing models and in situ process monitoring von Hocker, Samuel J. A., Richter, Brodan, Spaeth, Peter W., Kitahara, Andrew R., Zalameda, Joseph N., Glaessgen, Edward H.

“… The widespread adoption of additive manufacturing (AM) in different industries has accelerated the need for quality control of these AM parts. Some of the …”
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Electron dynamics in extended systems within real-time time-dependent density-functional theory von Kononov, Alina, Lee, Cheng-Wei, dos Santos, Tatiane Pereira, Robinson, Brian, Yao, Yifan, Yao, Yi, Andrade, Xavier, Baczewski, Andrew David, Constantinescu, Emil, Correa, Alfredo A., Kanai, Yosuke, Modine, Normand, Schleife, André

“… Due to a beneficial balance of computational cost and accuracy, real-time time-dependent density-functional theory has emerged as a promising first-principles …”
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Computational design of non-equiatomic CoCrFeNi alloys towards optimized mechanical and surface properties von Zhang, Zhengyu, Yao, Yi, Liu, Liping, Mou, Tianyou, Xin, Hongliang, Li, Lin, Cai, Wenjun

“… Multi-principal element alloys (MPEAs), also known as high-entropy alloys, are often designed to be equiatomic from entropy considerations. We show that …”
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Theoretical study of the magnetic properties and the magnetocaloric effect in lanthanum manganite lacunar compounds von Henchiri, C., Omari, L.H., Mnasri, T., Benali, A., Dhahri, E., Valente, M.A.

“… •The La1-xxMnO3 (x = 0.1 and 0.2) compounds was successfully prepared by sol-gel method.•The variation of (M) vs. (T) reveals a ferromagnetic to paramagnetic …”
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Wettability of soft PLGA surfaces predicted by experimentally augmented atomistic models von Bellussi, Francesco Maria, Roscioni, Otello Maria, Rossi, Edoardo, Cardellini, Annalisa, Provenzano, Marina, Persichetti, Luca, Kudryavtseva, Valeriya, Sukhorukov, Gleb, Asinari, Pietro, Sebastiani, Marco, Fasano, Matteo

“… A challenging topic in surface engineering is predicting the wetting properties of soft interfaces with different liquids. However, a robust computational …”
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