Constraining the melting temperature of iron under Earth’s inner core conditions is crucial for understanding core dynamics and planetary evolution.Here,we develop a deep potential(DP)model for iron that explicitly i...Constraining the melting temperature of iron under Earth’s inner core conditions is crucial for understanding core dynamics and planetary evolution.Here,we develop a deep potential(DP)model for iron that explicitly incorporates electronic entropy contributions governing thermodynamics under Earth’s core conditions.Extensive benchmarking demonstrates the DP’s high fidelity across relevant iron phases and extreme pressure and temperature conditions.Through thermodynamic integration and direct solid–liquid coexistence simulations,the DP predicts melting temperatures for iron at the inner core boundary,consistent with previous ab initio results.This resolves the previous discrepancy of iron’s melting temperature at ICB between the DP model and ab initio calculation and suggests the crucial contribution of electronic entropy.Our work provides insights into machine learning melting behavior of iron under core conditions and provides the basis for future development of binary or ternary DP models for iron and other elements in the core.展开更多
基金supported by National Natural Science Foundation of China(Grant Nos.42374108 and 12374015)Y.S.acknowledges support from Fundamental Research Funds for the Central Universities(Grant No.20720230014)+2 种基金R.M.W.acknowledges support from NSF(Grant Nos.EAR-2000850 and EAR-1918126)K.M.H.acknowledges support from NSF(Grant No.EAR-1918134)Shaorong Fang and Tianfu Wu from the Information and Network Center of Xiamen University are acknowledged for their help with Graphics Processing Unit(GPU)computing.We acknowledge the supercomputing time supported by the Opening Project of the Joint Laboratory for Planetary Science and Supercomputing(Grant No.CSYYGS-QT-2024-15),Research Center for Planetary Science,and the National Supercomputing Center in Chengdu.
文摘Constraining the melting temperature of iron under Earth’s inner core conditions is crucial for understanding core dynamics and planetary evolution.Here,we develop a deep potential(DP)model for iron that explicitly incorporates electronic entropy contributions governing thermodynamics under Earth’s core conditions.Extensive benchmarking demonstrates the DP’s high fidelity across relevant iron phases and extreme pressure and temperature conditions.Through thermodynamic integration and direct solid–liquid coexistence simulations,the DP predicts melting temperatures for iron at the inner core boundary,consistent with previous ab initio results.This resolves the previous discrepancy of iron’s melting temperature at ICB between the DP model and ab initio calculation and suggests the crucial contribution of electronic entropy.Our work provides insights into machine learning melting behavior of iron under core conditions and provides the basis for future development of binary or ternary DP models for iron and other elements in the core.
