Il-Seok Jeong정일석

Computational Materials Scientist · 전산재료과학자
Postdoctoral Researcher (Senior Researcher), Korea Institute of Materials Science (KIMS), Changwon, Korea
한국재료연구원(KIMS) 박사후연구원 · 선임연구원
✉️ isjeong929@gmail.com ✉️ mureds@kims.re.kr 🆔 ORCID 0000-0002-8196-3612 🎓 Google Scholar 💻 github.com/mureds

원자 수준의 물리적 이해를 실제 소재 설계로 연결하는 전산재료과학자입니다. 제일원리 계산(DFT)과 SevenNet·MACE 기반 머신러닝 원자간 포텐셜(MLIP), 고처리량 스크리닝을 결합해 합금·계면·이차전지 소재를 연구하며, KISTI 뉴런(Neuron) GPU 클러스터에서 수천–수만 원자 규모의 나노 계면 시뮬레이션을 수행합니다.
A computational materials scientist bridging the atomic scale and materials design — building SevenNet / MACE machine-learning interatomic potential (MLIP) pipelines together with DFT and high-throughput screening, and running thousand-to-ten-thousand-atom interface simulations on the KISTI Neuron GPU cluster.

📊 Google Scholar (2026-07): Citations 266 · h-index 7 · i10-index 7

Research Interests / 연구 분야

First-principles (DFT) Machine-learning potentials (SevenNet · M3GNet · CHGNet · MACE) High-throughput screening Interface & heterostructure energetics Alloy design (HEA · Cu-Ni-Si · Al-Zn) Li–S batteries Molecular adhesion (metal–polymer / oxide interfaces) Multiscale MD Electronic-structure analysis (ELF · DDEC6) AI agents & LLM workflow automation for research Quantitative analysis of instrument & biomedical measurement data

Education / 학력

Ph.D., Materials Science and Engineering2016 – 2023
Gwangju Institute of Science and Technology (GIST) · Computational Materials Science Lab, CMAT (Adv. J.-H. Lee)
광주과학기술원(GIST) 신소재공학부 — 전산재료과학연구실(CMAT)
M.S., Materials Science and Engineering2014 – 2016
Gwangju Institute of Science and Technology (GIST) · Computational Materials Science Lab, CMAT (Adv. J.-H. Lee)
광주과학기술원(GIST) 신소재공학부 — 전산재료과학연구실(CMAT)
B.S., Nano-system (Minor: Physics)2009 – 2014
School of BioNano Technology, Gachon University · 가천대학교 바이오나노학부 나노시스템전공 (물리학 부전공)

Professional Experience / 경력

Postdoctoral Researcher (Senior Researcher)2023.06 – present
Extreme Materials Research Institute, KIMS · 한국재료연구원 극한재료연구소

Journal Publications / 논문 (13편)

Underline = author. † Equal contribution · * Corresponding author.

First / Co-first Author · 주저자
  1. I.-S. Jeong, H. Kato, B. Ryu, E.-A. Choi*, S. Z. Han*, “Atomic-scale mechanism of alloy anodes mitigating polysulfide-induced degradation in lithium–sulfur batteries,” J. Mater. Chem. A 14, 17079–17094 (2026). Back Cover🔗 DOI
  2. S. Z. Han†, I.-S. Jeong†, H. Kato, E.-A. Choi* (†equal), “Enhanced corrosion resistance through the synergistic effect of Cu₂O oxide layers and fatty acids,” J. Mater. Res. Technol. 38, 4806–4815 (2025).🔗 DOI
  3. I.-S. Jeong, J.-H. Lee*, “Single-phase lightweight high-entropy alloys with enhanced mechanical properties,” Mater. Des. 227, 111709 (2023).🔗 DOI
  4. I.-S. Jeong†, E. G. Ahn†, J.-H. Lee* (†equal), “Bond strengthening in lateral heterostructures of transition metal dichalcogenides,” Phys. Rev. B 102, 075441 (2020).🔗 DOI
Co-author · 공동저자
  1. S. Z. Han*, B. Ryu, I.-S. Jeong, S. H. Lim, E.-A. Choi*, “Simultaneous enhancement of strength and ductility in Al-Zn-Cu casting alloy with trace Mg addition designed by first principle calculation,” Mater. Des. 244, 113140 (2024).🔗 DOI
  2. S. Z. Han*, I.-S. Jeong, B. Ryu*, S. J. Lee, J. H. Ahn, E.-A. Choi*, “Enhanced strength of Cu-Ni-Si alloy via heterogeneous nucleation at grain boundaries during homogenization,” Mater. Charact. 215, 114198 (2024).🔗 DOI
  3. S. Z. Han*, B. Ryu, I.-S. Jeong, S. H. Lim, E.-A. Choi*, “Increasing ductility beyond post-uniform deformation through Zn lamellae deformation in Al at room temperature,” Heliyon 10, e34984 (2024).🔗 DOI
  4. J. S. Park, D.-W. Kim, I.-S. Jeong, E.-A. Choi, S. H. Kwon*, S. Z. Han*, “Effect of gas pressure on the oxidation behavior of Cu and Cu alloys,” Korean J. Met. Mater. 63(2), 85–94 (2025).🔗 DOI
  5. W. S. Kim, G. Anoop, I.-S. Jeong, et al., J. Y. Jo*, “Feasible tuning of barrier energy in PEDOT:PSS/Bi₂Te₃ nanowire thermoelectric nanocomposite films via polar solvent vapor annealing,” Nano Energy 67, 104207 (2020).🔗 DOI
  6. M.-W. Kim, et al., I.-S. Jeong, et al., K. Lee*, B.-J. Kim*, “Reversible polymorphic transition and hysteresis-driven phase selectivity in single-crystalline C8-BTBT rods,” Small 16, 1906109 (2020).🔗 DOI
  7. J. Lee, K. S. Choi, T. K. Lee, I.-S. Jeong, et al., T. H. Kim*, S. Lee*, “Non-stoichiometry-induced metal-to-insulator transition in nickelate thin films by PLD,” Curr. Appl. Phys. 18(12), 1577–1582 (2018).🔗 DOI
  8. S. Seo, J.-H. Kang, M. J. Oh, I.-S. Jeong, et al., C.-B. Eom, S. Lee*, “Origin of the emergence of higher Tc than bulk in iron chalcogenide thin films,” Sci. Rep. 7, 9994 (2017).🔗 DOI
  9. K. J. Yoon, J. H. Park*, J. H. Park, I.-S. Jeong, “Videofluoroscopic and manometric evaluation of pharyngeal and upper esophageal sphincter function during swallowing,” J. Neurogastroenterol. Motil. 20(3), 352–361 (2014). Biomedical🔗 DOI
    Role: developed the MATLAB analysis program for high-resolution manometry (36-channel pressure sensor array → contractile integral, relaxation interval, basal/nadir pressure). Undergraduate work at the School of BioNano Technology, Gachon University, in collaboration with Kangbuk Samsung Hospital, Sungkyunkwan University School of Medicine. Published under the earlier romanisation “Il Seok Jung”.

Preprints / 프리프린트

  1. A. F. Wani, I.-S. Jeong, H. Jeon, J. Kim, S. D. Park, E.-A. Choi, S. Z. Han et al., “Precipitate phase selection and grain boundary morphology in Cu-Ni-Si-Mn alloys: A machine-learning interatomic potential study,” arXiv:2606.09023 (2026).🔗 arXiv

Conference Presentations / 학회 발표

Awards & Honors / 수상

Research Grants / 참여 과제

Skills / 역량

First-principles
VASP, Quantum ESPRESSO, DFT, SQS, phonons
MLIP / MD
Hands-on with multiple frameworks — SevenNet, M3GNet, CHGNet, MACE (benchmarked & deployed) · large-scale MD (LAMMPS / ASE)
AI agents / LLM
LLM coding-agent research harness — self-authored operating rules: hallucination guards (“never report unverified values”), smoke-test gates, ground-truth & reproducibility contracts, fixed reporting format · automated HPC job submission with pre/post analysis · multi-stage generator–critic pipeline (collect → analyze → review)
Analysis
ELF, DDEC6 bond order, PDOS, Pymatgen
HPC / Computing
KISTI Neuron GPU cluster (A100), KIMS TGM, SLURM, Python, automation pipelines

Open-Source / Interactive Tools / 시각화 도구

🔬 CSL · 계면 (Coincidence Site Lattice)
CSL Concept Visualizer — 일치격자(CSL)·Σ·미스오리엔테이션 + Σ–θ scatter (Brandon 기준) 교육용
site · code
Cu // Cu₆Sn₅ CSL Interface Visualizer — 2D/3D 계면 방위관계·CSL 동적 시각화 (임의 격자·HCP)
site · code
Cu // G-phase CSL Interface Visualizer — 금속//G-phase 계면 CSL/근사일치 시각화 (Mn₁₆Ni₆Si₇)
site · code · math
💎 결정학 기초 (Crystallography Basics)
Crystal Structure & Miller-Index Visualizer — FCC·BCC·HCP·SC 단위세포의 (hkl) 면·[uvw] 방향 2D·3D 시각화
site · code