journal article·2025-11

Deep-learning potential with anisotropic effective charge tensors for ab initio ferro-piezoelectricity of lead-free (K, Na)NbO3 perovskites

Xu Zhang, Bei Li, Meng Wang, Bo Liu, Weijing Lv, Hanxing Liu, Kai Liu

Ceramics International· Volume 51· Issue 26
Publisher page

Abstract

No abstract is available for this record. The assistant can identify its topic from the title, but cannot infer the study’s results.

Source: Not provided · Quality: missing

Research context

OpenAlex topics: Ferroelectric and Piezoelectric Materials · Multiferroics and related materials · Electronic and Structural Properties of Oxides

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

References (71)

Show source-provided references
1. Giant piezoelectricity of Sm-doped Pb(Mg1/3Nb2/3)O3-PbTiO3 single crystals10.1126/science.aaw2781 ↗
2. A review on piezoelectric materials and their applications10.1002/crat.202200130 ↗
3. Piezoelectric biomaterials inspired by nature for applications in biomedicine and nanotechnology
4. Lead-based piezoelectric materials10.1002/9783527841233.ch3 ↗
5. Lead-free piezoelectrics—The environmental and regulatory issues10.1557/mrs.2018.154 ↗
6. Realizing super-high piezoelectricity and excellent fatigue resistance in domain-engineered bismuth titanate ferroelectrics
7. Lead-free piezoceramics10.1038/nature03028 ↗
8. Lead-free piezoceramics – where to move on?10.1016/j.jmat.2015.12.002 ↗
9. Recent development in lead-free perovskite piezoelectric bulk materials10.1016/j.pmatsci.2018.06.002 ↗
10. High d33 lead-free piezoceramics: a review10.1007/s11664-021-09346-0 ↗
11. Compositionally graded KNN-based multilayer composite with excellent piezoelectric temperature stability10.1002/adma.202109175 ↗
12. Shear-structured piezoelectric accelerometers based on KNN lead-free ceramics for vibration monitoring10.1039/D4TC04292A ↗
13. The mechanism for the enhanced piezoelectricity in multi-elements doped (K,Na)NbO3 ceramics10.1038/s41467-021-21202-7 ↗
14. Evolution from lead‐based to lead‐free piezoelectrics: engineering of lattices, domains, boundaries, and defects leading to giant response10.1002/adma.202106845 ↗
15. Atomic resolution interfacial structure of lead-free ferroelectric K0.5Na0.5NbO3 thin films deposited on SrTiO3
16. Diverse defects in alkali niobate thin films: understanding at atomic scales and their implications on properties10.1002/smll.202205137 ↗
17. Sm-Doped PIN-PMN-PT transparent ceramics with high curie temperature, good piezoelectricity, and excellent electro-optical properties10.1021/acsami.2c19865 ↗
18. Ferroelectric domain wall engineering enables thermal modulation in PMN–PT single crystals10.1002/adma.202211286 ↗
19. Varied domain structures in 0.7Pb(Mg1/3Nb2/3)O3-0.3PbTiO3 single crystals10.20517/microstructures.2023.57 ↗
20. The tunable ferroelectricity and piezoelectricity of the KNN piezoceramics by Na concentrations: first-principles calculations10.1016/j.jeurceramsoc.2019.08.015 ↗
21. Intrinsic origin of enhanced piezoelectricity in alkali niobate‐based lead‐free ceramics10.1111/jace.16365 ↗
22. Distinctive Nb-O hybridization at domain walls in orthorhombic KNbO3 ferroelectric perovskite10.1063/5.0078004 ↗
23. Intrinsic local symmetry breaking in nominally cubic paraelectric BaTiO310.1103/PhysRevB.105.224108 ↗
24. First-principles calculations on stability and mechanical properties of various ABO3 and their alloys10.1016/j.matchemphys.2017.11.026 ↗
25. Atomic-level simulation of ferroelectricity in oxide materials10.1016/j.cossms.2006.05.002 ↗
26. Slush-like polar structures in single-crystal relaxors10.1038/nature22068 ↗
27. Understanding physical chemistry of BaxSr1−xTiO3 using ReaxFF molecular dynamics simulations10.1039/D1CP03353K ↗
28. Four generations of high-dimensional neural network potentials10.1021/acs.chemrev.0c00868 ↗
29. Accelerating materials discovery using artificial intelligence, high performance computing and robotics10.1038/s41524-022-00765-z ↗
30. Deep potentials for materials science
31. DeePMD-kit v2: a software package for deep potential models10.1063/5.0155600 ↗
32. Accurate deep potential model for the al–cu–mg alloy in the full concentration space10.1088/1674-1056/abf134 ↗
33. Structural phase transitions in SrTiO3 from deep potential molecular dynamics10.1103/PhysRevB.105.064104 ↗
34. Xie
35. Ab initio generalized langevin equation10.1073/pnas.2308668121 ↗
36. Revisiting the phase diagram and piezoelectricity of lead zirconate titanate from first principles10.1103/PhysRevB.109.174104 ↗
37. Deep-learning enabled atomic insights into the phase transitions and nanodomain topology of lead-free (K,Na)NbO3 ferroelectrics10.1007/s40843-024-2999-8 ↗
38. Giant LO-TO splittings in perovskite ferroelectrics10.1103/PhysRevLett.72.3618 ↗
39. Ghosez
40. A beginner's guide to the modern theory of polarization
41. Dynamical atomic charges: the case of ABO3 compounds10.1103/PhysRevB.58.6224 ↗
42. First – principles calculations on stability and mechanical properties of various ABO3 and their alloys10.1016/j.matchemphys.2017.11.026 ↗
43. Dynamical matrices, born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory10.1103/PhysRevB.55.10355 ↗
44. Efficient stochastic generation of special quasirandom structures10.1016/j.calphad.2013.06.006 ↗
45. Ab-initio simulations of materials using VASP: density-functional theory and beyond10.1002/jcc.21057 ↗
46. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
47. Lammps - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales10.1016/j.cpc.2021.108171 ↗
48. Electromechanical behavior of BaTiO3 from first principles10.1063/1.121514 ↗
49. Piezoelectric anisotropy of KNbO3 by molecular dynamics simulations using a shell model10.7566/JPSJ.85.034702 ↗
50. Achieving ultrahigh electromechanical properties with high TC in PNN-PZT textured ceramics10.1016/j.jmst.2023.08.017 ↗
51. Domain engineering of the transverse piezoelectric coefficient in perovskite ferroelectrics10.1063/1.1929091 ↗
52. Spontaneous polarization and pyroelectric effect in KNbO310.1063/1.324196 ↗
53. Multiscale understanding the effect of K/Na ratio on electrical properties of high‐performance KNN‐based ceramics10.1111/jace.19465 ↗
54. First-principles theories of piezoelectric materials
55. Polarization rotation boosts strong piezoelectric response in the lead-free perovskite ferroelectric K0.5Na0.5NbO310.1103/PhysRevB.104.014104 ↗
56. 10 - domain wall engineering in piezoelectric crystals with engineered domain configuration
57. Structure of russellite (Bi2WO6): origin of ferroelectricity and the effect of the stereoactive lone electron pair on the structure10.1107/S2052520618006133 ↗
58. Fabrication and reproducibility of dense KNbO 3 ceramics synthesized from KHCO3 as a starting material10.1080/00150193.2014.922840 ↗
59. Solid-solution structure and piezoelectric property of KNbO3 ceramics doped with small amounts of elements10.1143/JJAP.43.6706 ↗
60. Lead-free KNbO3:xZnO composite ceramics10.1021/acsami.6b11677 ↗
61. Shear-mode piezoelectric properties of KNbO3 -based ferroelectric ceramics10.1143/JJAP.48.07GA05 ↗
62. Preparation and characterization of (K0.5Na0.5)NbO3 ceramics10.1016/j.jeurceramsoc.2004.11.022 ↗
63. Shear‐mode piezoelectric properties of modified‐(K,Na)NbO3 ceramics for “hard” lead‐free materials10.1111/j.1551-2916.2010.03870.x ↗
64. Defect‐driven evolution of piezoelectric and ferroelectric properties in CuSb2O6‐doped K0.5Na0.5NbO3 lead‐free ceramics10.1111/jace.15082 ↗
65. Cycling‐ and heating‐induced evolution of piezoelectric and ferroelectric properties of CuO‐doped K0.5Na0.5NbO3 ceramic10.1111/jace.15931 ↗
66. A shear-mode ultrasonic motor using potassium sodium niobate-based ceramics with high mechanical quality factor10.1143/JJAP.47.7702 ↗
67. First-principles study of piezoelectricity in PbTiO310.1103/PhysRevLett.80.4321 ↗
68. Intrinsic piezoelectric response in perovskite alloys: PMN-PT versus PZT10.1103/PhysRevLett.83.1347 ↗
69. Systematic treatment of displacements, strains, and electric fields in density-functional perturbation theory10.1103/PhysRevB.72.035105 ↗
70. Piezoelectric anisotropy of a KNbO3 single crystal10.1063/1.3511336 ↗
71. Complete set of material constants of single domain (K, Na)(Nb, Ta)O3 single crystal and their orientation dependence10.1063/1.4902548 ↗