We created a computational workflow to analyze the potential energy surface (PES) of materials using machine-learned interatomic potentials in conjunction with the minima hopping algorithm. We demonstrate this method by producing a versatile machine-learned interatomic potential for iron hydride via a neural network using an iterative training process to explore its energy landscape under different pressures. To evaluate the accuracy and comprehend the intricacies of the PES, we conducted comprehensive crystal structure predictions using our neural network-based potential paired with the minima hopping approach. The predictions spanned pressures ranging from ambient to 100 GPa. Our results reproduce the experimentally verified global minimum structures such as \textit{dhcp}, \textit{hcp}, and \textit{fcc}, corroborating previous findings. Furthermore, our in-depth exploration of the iron hydride PES at different pressures has revealed complex alterations and stacking faults in these phases, leading to the identification of several new low-enthalpy structures. This investigation has not only confirmed the presence of regions of established FeH configurations but has also highlighted the efficacy of using data-driven, extensive structure prediction methods to uncover the multifaceted PES of materials.
Pressure-induced thermal expansion anomalies in dhcp iron hydride associated with magnetoelastic coupling
The University of Tokyo（东京大学）；Yale University（耶鲁大学）；Flatiron Institute（平顿研究所）；Center for High Pressure Science and Technology Advanced Research（高压科学与技术先进研究中心）；Pohang University of Science and Technology（浦项科技大学）；Japan Synchrotron Radiation Research Institute（日本同步辐射研究所）
Pohang University of Science and Technology（韩国科学技术院）；Center for High Pressure Science and Technology Advanced Research (HPSTAR)（高压科学和技术先进研究中心）；Institute of Geochemistry, Chinese Academy of Sciences（中国科学院地球化学研究所）
Hydrogen uptake and hydride formation in Al$_x$CoCrFeNi high-entropy alloys: First-principles, universal-potential, and experimental study
Ruhr-Universität Bochum（波鸿鲁尔大学）；Max-Planck-Institut for Sustainable Materials（马克斯·普朗克可持续材料研究所）；University of Stuttgart（斯图加特大学）；Deutsches Elektronen-Synchrotron DESY（德国电子同步辐射中心）；Goethe University Frankfurt（法兰克福歌德大学）；Federal Institute for Materials Research and Testing (BAM)（联邦材料研究与测试研究所）
A unified descriptor framework for hydrogen storage capacity and equilibrium pressure in interstitial hydrides
Advanced Institute for Materials Research (WPI-AIMR), Tohoku University（东北大学先进材料研究所）；Unprecedented-scale Data Analytics Center, Tohoku University（东北大学超大规模数据分析中心）；Frontier Research Institute for Interdisciplinary Sciences (FRIS), Tohoku University（东北大学前沿交叉科学研究所）；Department of Materials Engineering, The University of Tokyo（东京大学材料工程系）；Institute for Materials Research, Tohoku University（东北大学物质材料研究机构）；Institute of Fluid Science, Tohoku University（东北大学流体科学研究所）
First-principles study on the high-$T_\text{c}$ superconductivity of Mg-Ti-H ternary hydrides up to the liquid-nitrogen temperature range under high pressures
School of Electrical Engineering, Southwest Jiaotong University（西南交通大学电气工程学院）；School of Materials Science and Engineering, Southwest Jiaotong University（西南交通大学材料科学与工程学院）；School of Physics and Optoelectronic Engineering & Guangdong Provincial Key Laboratory of Sensing Physics and System Integration Applications, Guangdong University of Technology（广东工业大学物理与光电工程学院及广东省传感物理与系统集成应用重点实验室）；School of Physics and Electronics, Hunan University（湖南大学物理与电子学院）
Nanocrystal Geometry Governs Phase Transformation Pathways in Palladium Hydride
Lawrence Berkeley National Laboratory（劳伦斯伯克利国家实验室）；University of California, Berkeley（加州大学伯克利分校）；Daegu Gyeongbuk Institute of Science and Technology（大邱庆北科学技术院）；Georgia Institute of Technology（佐治亚理工学院）；Stanford University（斯坦福大学）；Emory University（埃默里大学）
Electronic Structure and Mott Localization in Iron Deficient TlFe$_{1.5}$Se$_2$ with Superstructures
用第一性原理计算研究了缺铁TlFe $_{2-x}$ Se $_2$化合物的电子结构和磁性.我们发现，对于具有Fe空位有序斜方超结构的$x=0.5$，如果Fe-3d电子的短程库仑相互作用中等强，则基态表现出条纹状的反铁磁有序，并打开相当大的带隙，表现出可能的Mott绝缘态.当从$x=0$侧增加Fe空位时，其中能带结构类似于重电子掺杂的FeSe系统的能带结构，Mott局域化可以由动能减少驱动，如由能带变窄效应所证明的。这种情况下，在最近的实验中TlFe $_{2-x}$硒$_2$的影响进行了讨论。
Electronic-Entropy-Driven Phase Transitions in Compressed Iron Oxides
University of Manchester（曼彻斯特大学）；University of Oxford（牛津大学）；Center for Advanced Systems Understanding（高级系统理解中心）；Helmholtz Zentrum Dresden-Rossendorf（德累斯顿-罗森多夫亥姆霍兹中心）；TU Dresden（德累斯顿工业大学）
Pressure-driven phase transition from antiferromagnetic semiconductor to nonmagnetic metal in two-leg ladders $A$Fe$_2$$X$$_3$ ($A$=Ba or K, $X$=S or Se)
BaFe $_2$ S $_3$ [Takahashi { \it et al.}，Nat.板牙. { \bf 14}，1008（2015）]已经激发了对123型铁硫属化物的相当大的兴趣。这种材料是第一个报道的铁基双腿梯形超导体，而不是铁超导体家族的主流二维层状结构。一旦流体静压超过$11$ GPa，BaFe $_2$ S $_3$在低于$24$ ~K时从半导体变为超导体。虽然以前的计算正确地解释了它的基态磁态和电子结构，压力诱导的相变没有成功地再现。在这项工作中，我们的第一性原理计算发现，随着压力的增加，晶格常数以及局部磁矩逐渐被抑制，随后在临界压力下发生一阶磁转变，局部磁矩突然下降到零。我们的计算表明，由电子从S转移到Fe引起的自掺杂可能在这种转变中起着关键作用。在高压下形成一种非金属相可能为超导性铺平道路。作为这一努力的延伸，还研究了另外两种123型铁硫族化物KFe $_2$ S $_3$和KFe $_2$ Se $_3$。KFe $_2$ S $_3$随压力增加也显示一级相变，但KFe $_2$ Se $_3$显示二级或弱一级相变。用于KFe $_2$ S $_3$和KFe $_2$ Se $_3$的淬灭磁性所需的压力高于BaFe $_2$ S $_3$。进一步的实验可以证实BaFe $_2$ S $_3$和KFe $_2$ S $_3$中预测的一级跃迁性质，以及其他123…
Electronic structures and magnetic orders of Fe-vacancies ordered ternary iron selenides TlFe$_{1.5}$Se$_2$ and AFe$_{1.5}$Se$_2$ (A=K, Rb, or Cs)
通过第一性原理电子结构计算，我们发现Fe空位有序TlFe $_{1.5}$ Se $_2$的基态是一个准二维共线反铁磁半导体，其能隙为94 meV，与实验测量相一致.这种反铁磁有序是由Fe磁矩之间的Se桥反铁磁超交换相互作用驱动的。同样地，我们发现晶体AFe $_{1.5}$ Se $_2$（A=K，Rb，或Cs）也是反铁磁半导体，但具有零能隙半导体态或与基态近似简并的半金属态。因此，丰富的物理性质和相图的预期。
