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$('.responsive-img-srcset').remove();"> </picture> </figure> <div class="address"> </div> </div> <div class="clearfix"> <p>I am a Researcher (Chargé de Recherche <a href="https://carrieres.cnrs.fr/en/identity-card/" target="_blank" rel="noopener noreferrer">CNRS</a>) working in the field of computational material science. I am interested in application and development of simulation methods bridging different length and time scales. Recently I have been working on incorporating methods of reproducible research, uncertainty quantification and machine learning in multiscale modelling of materials.</p> <h6 id="short-bio"><strong>Short bio</strong></h6> <p>I am from Saint-Petersburg and obtained my <strong>master degree in Physics</strong> from <a href="https://english.spbstu.ru/" target="_blank" rel="noopener noreferrer">Peter the Great St. Petersburg Polytechnic University</a> in <strong>2012</strong>. The same year I enrolled in a Ph.D. program shared between <a href="https://www.ugent.be/en" target="_blank" rel="noopener noreferrer">Ghent University</a> and <a href="https://www.ucm.es/english" target="_blank" rel="noopener noreferrer">Complutense University of Madrid</a> within the framework of <a href="https://web.archive.org/web/20211202151650/http://www.em-fusion-dc.org/" target="_blank" rel="noopener noreferrer">Erasmus Mundus FUSION-DC</a>. However I spent most of my time at <a href="https://www.sckcen.be/en" target="_blank" rel="noopener noreferrer">Belgian Nuclear Research Centre SCK•CEN</a> in Mol, Belgium working on my research project together with <a href="https://www.sckcen.be/en/expertises/materials/safe-operation" target="_blank" rel="noopener noreferrer">Structural Materials expert group</a>.</p> <p>I defended my <strong>Ph.D. in April 2017</strong> and, shortly after that, joined <a href="https://warwick.ac.uk/fac/sci/wcpm/" target="_blank" rel="noopener noreferrer">Warwick Centre for Predictive Modelling</a> as a <strong>Research Fellow</strong>. In <strong>December 2020</strong> I started as a <strong>postdoc</strong> at the <a href="https://www.cinam.univ-mrs.fr/cinam/team/theorie-et-simulation-numerique/" target="_blank" rel="noopener noreferrer">Départment Théorie et Simulation Numérique</a> of <a href="https://www.cinam.univ-mrs.fr" target="_blank" rel="noopener noreferrer">Centre Interdisciplinaire de Nanoscience de Marseille (CINaM)</a>. Then I moved to <a href="https://www.im2np.fr/fr" target="_blank" rel="noopener noreferrer">Institut Matériaux Microélectronique Nanosciences de Provence</a> for another <strong>postdoc</strong> in <strong>March 2024</strong>. Finally, in <strong>February 2025</strong> I joined <a href="https://mateis.insa-lyon.fr/fr/page/metal" target="_blank" rel="noopener noreferrer">METAL group</a> of <a href="https://mateis.insa-lyon.fr/en" target="_blank" rel="noopener noreferrer">MatéIS laboratory</a> as a <strong><a href="https://carrieres.cnrs.fr/en/identity-card/" target="_blank" rel="noopener noreferrer">CNRS</a> Researcher</strong>.</p> <p>For more information please go to the <a href="/CV/">CV page</a>. Traditional detailed version of my CV can be downloaded here: <a href="/assets/pdf/Grigorev_CV.pdf" target="_blank" title="download CV"> <i class="far fa-file-pdf" aria-hidden="true"></i> CV</a>. You can find my publications with all the details and open access pdf versions on the <a href="/publications/">publications page</a>.</p> </div> <div class="news"> <h2>news</h2> <div class="table-responsive"> <table class="table table-sm table-borderless"> <tr> <th scope="row">Apr 27, 2026</th> <td> <img class="emoji" title=":loudspeaker:" alt=":loudspeaker:" src="https://github.githubassets.com/images/icons/emoji/unicode/1f4e2.png" height="20" width="20"> <strong>Upcmoing Talk</strong>: <a href="https://plasticite2026.sciencesconf.org/program?lang=en" target="_blank" rel="noopener noreferrer">Platsicité 2026</a> (ENSAM, Paris) | Tuesday, April 28, 15:40, Amphi Bézier. </td> </tr> <tr> <th scope="row">Feb 5, 2026</th> <td> <img class="emoji" title=":loudspeaker:" alt=":loudspeaker:" src="https://github.githubassets.com/images/icons/emoji/unicode/1f4e2.png" height="20" width="20"> <strong>Upcoming Talk</strong>: <a href="https://www.ippt.pan.pl/en/scientific-activities/lectures-and-seminars#department-of-mechanics-of-materials-seminar" target="_blank" rel="noopener noreferrer">Seminar at IPPT PAN</a> (Warsaw) | Wednesday, Feb 11, 14:00, Room Aula. </td> </tr> <tr> <th scope="row">Nov 25, 2025</th> <td> <img class="emoji" title=":loudspeaker:" alt=":loudspeaker:" src="https://github.githubassets.com/images/icons/emoji/unicode/1f4e2.png" height="20" width="20"> This week I am attending <a href="https://www.cecam.org/workshop-details/uncertainty-quantification-in-atomistic-modeling-from-uncertainty-aware-density-functional-theory-to-machine-learning-1380" target="_blank" rel="noopener noreferrer">CECAM workshop on uncertainty quantification</a> with a <a href="/assets/pdf/Grigorev_benchmark.pdf" target="_blank" title="download poster pdf"> <i class="far fa-file-pdf" aria-hidden="true"></i> poster</a> . </td> </tr> <tr> <th scope="row">Nov 13, 2025</th> <td> <img class="emoji" title=":tada:" alt=":tada:" src="https://github.githubassets.com/images/icons/emoji/unicode/1f389.png" height="20" width="20"> <a href="https://pubs.aip.org/aip/jcp/article/163/18/184110/3372267/A-foundation-model-for-atomistic-materials" target="_blank" rel="noopener noreferrer">MACE-MP0 paper is published!</a> Check Appendix A13 for properties of defects in BCC metals. </td> </tr> <tr> <th scope="row">Nov 7, 2025</th> <td> <img class="emoji" title=":tada:" alt=":tada:" src="https://github.githubassets.com/images/icons/emoji/unicode/1f389.png" height="20" width="20"> A paper detailing an interatomic potential for the WMoNbTaZrTi system is <a href="https://www.sciencedirect.com/science/article/pii/S0927025625007128" target="_blank" rel="noopener noreferrer">available online</a>! </td> </tr> </table> </div> <p> For older news see <a href="/news/archive"> <i class="fa fa-archive"></i> news archive</a>.</p> </div> <div class="publications"> <h2>selected publications</h2> <ol class="bibliography"> <li> <div class="row"> <div class="col-sm-2 preview"><img class="preview z-depth-1 rounded" src="/assets/img/publication_preview/Acta_preview.png"></div> <div id="Grigorev2023" class="col-sm-8"> <div class="title">Calculation of dislocation binding to helium-vacancy defects in tungsten using hybrid ab initio-machine learning methods</div> <div class="author"> <em>Petr Grigorev</em>, Alexandra M. Goryaeva, Mihai-Cosmin Marinica, <a href="https://warwick.ac.uk/fac/sci/eng/staff/jrk" target="_blank" rel="noopener noreferrer">James R. Kermode</a>, and <a href="https://tomswinburne.github.io" target="_blank" rel="noopener noreferrer">Thomas D. Swinburne</a> </div> <div class="periodical"> <em>Acta Materialia</em> <b>247</b> p. 118734 (Feb 2023) </div> <div class="links"> <a class="abstract btn btn-sm z-depth-0" role="button">Abstract</a> <a href="https://www.sciencedirect.com/science/article/pii/S1359645423000666" class="btn btn-sm z-depth-0" role="button" target="_blank" rel="noopener noreferrer">HTML</a> <a href="/assets/pdf/AM_Grigorev_preprint.pdf" class="btn btn-sm z-depth-0" role="button" target="_blank"><i class="far fa-file-pdf" aria-hidden="true"> </i> PDF </a> <a href="https://github.com/marseille-matmol/LML-retrain" class="btn btn-sm z-depth-0" role="button" target="_blank" rel="noopener noreferrer"><i class="fab fa-github" aria-hidden="true"></i> Code</a> </div> <div class="abstract hidden"> <p>Calculations of dislocation-defect interactions are essential to model metallic strength, but the required system sizes are at or beyond ab initio limits. Current estimates thus have extrapolation or finite size errors that are very challenging to quantify. Hybrid methods offer a solution, embedding small ab initio simulations in an empirical medium. However, current implementations can only match mild elastic deformations at the ab initio boundary. We describe a robust method to employ linear-in-descriptor machine learning potentials as a highly flexible embedding medium, precisely matching dislocation migration pathways whilst keeping at least the elastic properties constant. This advanced coupling allows dislocations to cross the ab initio boundary in fully three dimensional defect geometries. Investigating helium and vacancy segregation to edge and screw dislocations in tungsten, we find long-range relaxations qualitatively change impurity-induced core reconstructions compared to those in short periodic supercells, even when multiple helium atoms are present. We also show that helium-vacancy complexes, considered to be the dominant configuration at low temperatures, have only a very weak binding to screw dislocations. These results are discussed in the context of recent experimental and theoretical studies. More generally, our approach opens a vast range of mechanisms to ab initio investigation and provides new reference data to both validate and improve interatomic potentials.</p> </div> </div> </div> </li> <li> <div class="row"> <div class="col-sm-2 abbr"><abbr class="badge"><a href="https://journals.aps.org/" target="_blank" rel="noopener noreferrer">Phys. Rev.</a></abbr></div> <div id="QMMM_H_SD" class="col-sm-8"> <div class="title">Hybrid quantum/classical study of hydrogen-decorated screw dislocations in tungsten: Ultrafast pipe diffusion, core reconstruction, and effects on glide mechanism</div> <div class="author"> <em>Petr Grigorev</em>, <a href="https://tomswinburne.github.io" target="_blank" rel="noopener noreferrer">Thomas D. Swinburne</a>, and <a href="https://warwick.ac.uk/fac/sci/eng/staff/jrk" target="_blank" rel="noopener noreferrer">James R. Kermode</a> </div> <div class="periodical"> <em>Physical Review Materials</em> <b>4</b> p. 023601 (Feb 2020) </div> <div class="links"> <a class="abstract btn btn-sm z-depth-0" role="button">Abstract</a> <a href="https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.4.023601" class="btn btn-sm z-depth-0" role="button" target="_blank" rel="noopener noreferrer">HTML</a> <a href="/assets/pdf/PhysRevMaterials.4.023601.pdf" class="btn btn-sm z-depth-0" role="button" target="_blank"><i class="far fa-file-pdf" aria-hidden="true"> </i> PDF </a> </div> <div class="abstract hidden"> <p>The interaction of hydrogen (H) with dislocations in tungsten (W) must be understood in order to model the mechanical response of future plasma-facing materials for fusion applications. Here, hybrid quantum mechanics/molecular mechanics (QM/MM) simulations are employed to study the ⟨111⟩ screw dislocation glide in W in the presence of H, using the virtual work principle to obtain energy barriers for dislocation glide, H segregation, and pipe diffusion. We provide a convincing validation of the QM/MM approach against full DFT energy-based methods. This is possible because the compact core and relatively weak elastic fields of ⟨111⟩ screw dislocations allow them to be contained in periodic DFT supercells. We also show that H segregation stabilizes the split-core structure while leaving the Peierls barrier almost unchanged. Furthermore, we find an energy barrier of less than 0.05 eV for pipe diffusion of H along dislocation cores. Our quantum-accurate calculations provide important reference data for the construction of larger-scale material models.</p> </div> </div> </div> </li> <li> <div class="row"> <div class="col-sm-2 abbr"><abbr class="badge">PhD Thesis</abbr></div> <div id="8519937" class="col-sm-8"> <div class="title">Assessment of retention of plasma components in tungsten under high flux plasma exposure: multi-scale modelling approach</div> <div class="author"> <em>Petr Grigorev</em> </div> <div class="periodical"> <em>PhD Thesis</em> Ghent University, Faculty of Engineering and Architecture/Universidad Complutnese de Madrid, Facultad de Ciencias Fisicas (Apr 2017) </div> <div class="links"> <a class="abstract btn btn-sm z-depth-0" role="button">Abstract</a> <a href="http://hdl.handle.net/1854/LU-8519937" class="btn btn-sm z-depth-0" role="button" target="_blank" rel="noopener noreferrer">HTML</a> <a href="/assets/pdf/PhD_Grigorev.pdf" class="btn btn-sm z-depth-0" role="button" target="_blank"><i class="far fa-file-pdf" aria-hidden="true"> </i> PDF </a> </div> <div class="abstract hidden"> <p>The results of my work described in this thesis are roughly divided in three parts. (1) Analysis of ab initio data and development of the model of dislocation mediated H retention in tungsten; (2) Development of an interatomic potential for W-H-He system and performing a large number of Molecular Dynamics (MD) simulations; (3) Implementation of the model in a Rate Theory simulation tool and its validation by comparison with experimental results; This pdf file also contains the pdf versions of the most of the articles listed below. Frankly speaking I am not allowed to share those here, but lets keep it between us.</p> </div> </div> </div> </li> </ol> </div> <div class="social"> <div class="contact-icons"> <span class="contact-icon text-center"> <a href="mailto:%70%65%74%72.%79.%67%72%69%67%6F%72%65%76@%67%6D%61%69%6C.%63%6F%6D" title="Drop me an email"><i class="fas fa-envelope"></i></a> <a href="https://t.me/pgrigore" target="_blank" title="Chat in Telegram" rel="noopener noreferrer"><i class="fab fa-telegram"></i></a> <a href="https://github.com/pgrigorev" target="_blank" title="GitHub" rel="noopener noreferrer"><i class="fab fa-github"></i></a> <a href="https://gitlab.com/pgrigorev" target="_blank" title="GitLab" rel="noopener noreferrer"><i class="fab fa-gitlab"></i></a> <a href="https://scholar.google.com/citations?user=6qZpPNgAAAAJ" target="_blank" title="Google Scholar" rel="noopener noreferrer"><i class="ai ai-google-scholar"></i></a> <a href="https://www.linkedin.com/in/grigorev-petr-915a3468" target="_blank" title="LinkedIn" rel="noopener noreferrer"><i class="fab fa-linkedin"></i></a> <a href="https://www.researchgate.net/profile/Petr_Grigorev2/" target="_blank" title="ResearchGate" rel="noopener noreferrer"><i class="ai ai-researchgate"></i></a> <a href="https://orcid.org/0000-0002-6409-9092" target="_blank" title="ORCID" rel="noopener noreferrer"><i class="ai ai-orcid"></i></a> </span> </div> <div class="contact-note"> The best way to reach me is to drop me an email. </div> </div> </article> </div> </div> <footer class="fixed-bottom"> <div class="container mt-0"> © Copyright 2026 Petr Grigorev. 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