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Synthesis challenges, thermodynamic stability, and growth kinetics of La–Si–P ternary compounds.

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Název: Synthesis challenges, thermodynamic stability, and growth kinetics of La–Si–P ternary compounds.
Autoři: Tang, Ling, Xia, Weiyi, Viswanathan, Gayatri, Soto, Ernesto, Kovnir, Kirill, Wang, Cai-Zhuang
Zdroj: Journal of Materials Chemistry A; 12/14/2025, Vol. 13 Issue 46, p39982-39991, 10p
Abstrakt: Although many new compounds have been recently predicted with the help of machine learning, the successful experimental synthesis of these compounds remains challenging. Computational insights about the thermodynamic stability and phase formation kinetics among the ground state and competing metastable phases are highly desirable to rationalize and attempt to overcome synthesis challenges experimentally. In this work, we explore synthetic challenges within ternary La–Si–P compounds through feedback between experimental and computational studies. We discuss the experimental challenges in forming three computationally predicted ternary phases (La2SiP, La5SiP3, and La2SiP3). To understand the synthetic challenges, we performed molecular dynamics (MD) simulations using an accurate and efficient artificial neural network machine learning (ANN-ML) interatomic potential. We study the phase stability and formation kinetics of these ternary phases in relation to the reported and synthesized La2SiP4 phase. While the growth of the La2SiP4 phase can be reproduced by our MD simulation, our results indicate that the rapid formation of a Si-substituted LaP crystalline phase is a major barrier to the synthesis of the predicted La2SiP, La5SiP3, and La2SiP3 ternary compounds, agreeing well with experimental observations. Our simulations also suggest that there is a narrow temperature window in which the La2SiP3 phase can be grown from the solid–liquid interface. [ABSTRACT FROM AUTHOR]
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Databáze: Complementary Index
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Abstrakt:Although many new compounds have been recently predicted with the help of machine learning, the successful experimental synthesis of these compounds remains challenging. Computational insights about the thermodynamic stability and phase formation kinetics among the ground state and competing metastable phases are highly desirable to rationalize and attempt to overcome synthesis challenges experimentally. In this work, we explore synthetic challenges within ternary La–Si–P compounds through feedback between experimental and computational studies. We discuss the experimental challenges in forming three computationally predicted ternary phases (La<subscript>2</subscript>SiP, La<subscript>5</subscript>SiP<subscript>3</subscript>, and La<subscript>2</subscript>SiP<subscript>3</subscript>). To understand the synthetic challenges, we performed molecular dynamics (MD) simulations using an accurate and efficient artificial neural network machine learning (ANN-ML) interatomic potential. We study the phase stability and formation kinetics of these ternary phases in relation to the reported and synthesized La<subscript>2</subscript>SiP<subscript>4</subscript> phase. While the growth of the La<subscript>2</subscript>SiP<subscript>4</subscript> phase can be reproduced by our MD simulation, our results indicate that the rapid formation of a Si-substituted LaP crystalline phase is a major barrier to the synthesis of the predicted La<subscript>2</subscript>SiP, La<subscript>5</subscript>SiP<subscript>3</subscript>, and La<subscript>2</subscript>SiP<subscript>3</subscript> ternary compounds, agreeing well with experimental observations. Our simulations also suggest that there is a narrow temperature window in which the La<subscript>2</subscript>SiP<subscript>3</subscript> phase can be grown from the solid–liquid interface. [ABSTRACT FROM AUTHOR]
ISSN:20507488
DOI:10.1039/d5ta05069c