Capturing long-range interactions with a reciprocal-space neural network
Ruijie Guo, Hongyu Yu, Liangliang Hong, Shiyou Chen, Xingao Gong, and Hongjun Xiang
Phys. Rev. B 113, 174101 (2026) - Published 4 May, 2026
Standard machine learning interatomic potentials often neglect crucial long-range interactions. Inspired by the Ewald summation method, the authors introduce here a reciprocal-space neural network to capture diverse long-range interactions (including Coulomb and van der Waals interactions), while preserving Euclidean symmetry. This approach significantly enhances the accuracy of the potentials and global properties for complex materials, such as defective gallium nitride and hafnium oxide.
Critical sample sizes for apperance and disappearance of ferroelectricity in nanosized hafnia-zirconia: Landau-type theory
Anna N. Morozovska, Eugene A. Eliseev, Sergei V. Kalinin, and Maksym V. Strikha
Phys. Rev. B 113, 174102 (2026) - Published 4 May, 2026
Dissecting the origin of polymorphic relaxor formation by phase field modeling
Zhengkai Hong, Ben Tian, Dongxiao Kan, Kaiyun Chen, Wangtu Huo, Tianlong Zhang, Sen Yang, and Xiaoqin Ke
Phys. Rev. B 113, 174103 (2026) - Published 12 May, 2026
Geometric control of the twist angle in moiré heterobilayer flakes
Prathap Kumar Jharapla, Nicolas Leconte, Zhiren He, Guru Khalsa, and Jeil Jung
Phys. Rev. B 113, 174104 (2026) - Published 12 May, 2026
Experimental evidence of the mixed-coordinated rhombohedral phase in magnesium fluoride under high pressure
Tianheng Huang, Zhongwei Zhang, Nana Li, Cong Liu, Chi Ding, Chris J. Pickard, Wenge Yang, Hui-Tian Wang, Dingyu Xing, and Jian Sun
Phys. Rev. B 113, 174105 (2026) - Published 13 May, 2026
Location of the liquid-vapor critical point in aluminum
Xuyang Long and Kai Luo
Phys. Rev. B 113, 174106 (2026) - Published 13 May, 2026
Geometric percolation threshold defines half-metallic window in vacancy-doped
Shrestha Dutta and Rudra Banerjee
Phys. Rev. B 113, 174107 (2026) - Published 14 May, 2026
Template-guided design of thermodynamically stable -hybridized metal boride with 90 K superconductivity under high pressure
Xin Yang, Wenbo Zhao, Jiaxiang Li, Liang Ma, Wencheng Lu, Xin Zhong, Xiaobing Liu, Ivan Kruglov, Hanyu Liu, Yu Xie, and Yanming Ma
Phys. Rev. B 113, 174108 (2026) - Published 14 May, 2026
Deep-mantle stability of and its role in Earth's manganese cycle
Yuelong Ding, Jingming Shi, Wenwen Cui, Jian Hao, Qingyang Hu, and Yinwei Li
Phys. Rev. B 113, 174109 (2026) - Published 14 May, 2026
Generalized boundary conditions in a thermodynamic model of ferroic materials
Sergey Nisnevich and Jonathan E. Spanier
Phys. Rev. B 113, 174110 (2026) - Published 15 May, 2026
High-pressure melt dynamics in shock-compressed titanium
Saransh Singh, Reetam Paul, Nikhil Rampal, Rhys J. Bunting, Sebastien Hamel, Nathan Pulver, Christopher P. McGuire, Samantha M. Clarke, Amy L. Coleman, Cara Vennari, Trevor M. Hutchinson, Kimberly A. Pereira, Bob Nagler, Dimitri Khaghani, Hae Ja Lee, Nicholas A. Czapla, Travis Volz, Ian K. OCampo, James McNaney, Thomas E. Lockard, Jon H. Eggert, Amy Lazicki, Christopher E. Wehrenberg, Andrew Krygier, and Raymond F. Smith
Phys. Rev. B 113, 174111 (2026) - Published 15 May, 2026
Here, the authors combine laser-driven shock compression, femtosecond x-ray diffraction, and machine-learned molecular dynamics to show that titanium exhibits an unexpectedly broad solid-liquid coexistence regime. They find first evidence of liquid near 86 GPa and residual textured β-Ti to ~180 GPa, while identifying key experimental artifacts that can obscure both melt onset and completion.
Critical structural parameter determining magnetic phases in the altermagnet system
Trevor A. Tyson, Sizhan Liu, Sandun Amarasinghe, Kefeng Wang, Stella Chariton, Vitali Prakapenka, Tieyan Chang, Yu-Sheng Chen, Zhenxian Liu, Christopher J. Pollock, Sang-Wook Cheong, and AM Milinda Abeykoon
Phys. Rev. B 113, 174112 (2026) - Published 18 May, 2026
Long-period ordering induced by hydrogen doping in films on (001) substrates
Tomoki Deguchi, Takeshi Hara, Yuta Ishii, Hao-Bo Li, Azusa N. Hattori, Hidekazu Tanaka, Hajime Sagayama, and Yusuke Wakabayashi
Phys. Rev. B 113, 174113 (2026) - Published 18 May, 2026
Disentangling pretransitional fluctuations in metallic
Javier del Valle, Carl Willem Rischau, Artem Korshunov, David Ambrosi-Jalón, Aitana Tarazaga Martín-Luengo, Ibraheem Yousef, Sara A. Lopez-Paz, Shany Neyshtadt-Ronel, Reetendra Singh, Abhishek Rakshit, Stefano Gariglio, Alexei Bosak, and Yoav Kalcheim
Phys. Rev. B 113, 174114 (2026) - Published 18 May, 2026
Phase transitions in Zr to 240 GPa
J. D. McHardy, C. V. Storm, C. M. Lonsdale, C. R. Roy, and M. I. McMahon
Phys. Rev. B 113, 174115 (2026) - Published 18 May, 2026
Intrinsic correspondence between monoclinic and orthorhombic via mutual induction of lattice modes on the domain wall
Hyun-Jae Lee, Pawan Kumar, Chang Hoon Kim, Jihoon Choi, Umesh Waghmare, and Jun Hee Lee
Phys. Rev. B 113, 174116 (2026) - Published 19 May, 2026
Effects of phase transitions and oxygen vacancies on thermal transport in yttrium-stabilized zirconia studied using neural network potentials
Zifu Zang, Yushun Zhao, Chao Sui, Shaodong Sun, Kaiyi Zheng, Renjie Ding, Yongqiang Tao, Xiaodong He, and Chao Wang
Phys. Rev. B 113, 174117 (2026) - Published 18 May, 2026
Origin of the unusual strain morphologies and polar moiré patterns in twisted ferroelectrics
Sergey Prosandeev, Charles Paillard, and L. Bellaiche
Phys. Rev. B 113, 174118 (2026) - Published 19 May, 2026
Boron-layer topology, bonding, and mechanical behavior in polymorphs
Lingbao Hu, Shayuan Weng, Xianghe Peng, and Tao Fu
Phys. Rev. B 113, 174119 (2026) - Published 20 May, 2026
Dominant influence of vibrational entropy on the phase transition in CoNi and related high-entropy alloys
Chenhui Hu, Lingrui Fan, Li Zhu, Weixia Dong, Xiyang Li, Huaican Chen, Wen Yin, Douglas L. Abernathy, Wing Chi Yu, Yue Chen, and Xun-Li Wang
Phys. Rev. B 113, 174120 (2026) - Published 22 May, 2026
Sound velocity, melting curve, and phase diagram of dense hot ammonia
Bastien Guigue, Keevin Béneut, Sandra Ninet, Marc Morand, Yiuri Garino, Gilles Minier, Philippe Rosier, and Frédéric Datchi
Phys. Rev. B 113, 174121 (2026) - Published 22 May, 2026
Computational thermodynamics of ordered and disordered ZrC vacancy structures
Justin B. Haskins, Jaehyun Cho, William C. Tucker, Lauren J. Abbott, and Gustavo Costa
Phys. Rev. B 113, 174122 (2026) - Published 27 May, 2026
















