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<article article-type="research-article" dtd-version="1.3" xml:lang="ru">
  <front xmlns:xlink="http://www.w3.org/1999/xlink">
    <journal-meta>
      <journal-title-group>
        <journal-title>St. Petersburg Polytechnic University Journal: Physics and Mathematics</journal-title>
        <trans-title-group xml:lang="ru">
          <trans-title>Научно-технические ведомости СПбГПУ. Физико-математические науки</trans-title>
        </trans-title-group>
      </journal-title-group>
      <issn pub-type="epub">2304-9782, 2618-8686, 2405-7223</issn>
    </journal-meta>
    <article-meta xmlns:xlink="http://www.w3.org/1999/xlink">
      <article-id pub-id-type="publisher-id">3</article-id>
      <article-id pub-id-type="doi">10.18721/JPM.13303</article-id>
      <title-group>
        <article-title>Generalized correction to embedded-atom potentials for simulation of equilibrium and nonequilibrium properties of metals</article-title>
        <trans-title-group xml:lang="ru">
          <trans-title>Обобщенная поправка к потенциалам погруженного атома для моделирования равновесных и неравновесных свойств металлов</trans-title>
        </trans-title-group>
      </title-group>
      <contrib-group>
        <contrib contrib-type="author">
          <name>
            <surname>Verkhovtsev</surname>
            <given-names>Alexei</given-names>
          </name>
          <xref ref-type="aff" rid="aff1"/>
          <email>verkhovtsev@mbnexplorer.com</email>
        </contrib>
        <contrib contrib-type="author">
          <name>
            <surname>Korol</surname>
            <given-names>Andrei</given-names>
          </name>
          <xref ref-type="aff" rid="aff1"/>
          <email>korol@mbnexplorer.com </email>
        </contrib>
        <contrib contrib-type="author">
          <name>
            <surname>Sushko</surname>
            <given-names>Gennady</given-names>
          </name>
          <xref ref-type="aff" rid="aff1"/>
          <email>sushko@mbnexplorer.com</email>
        </contrib>
        <contrib contrib-type="author">
          <name>
            <surname>Schramm</surname>
            <given-names>Stefan</given-names>
          </name>
          <xref ref-type="aff" rid="aff2"/>
        </contrib>
        <contrib contrib-type="author">
          <contrib-id contrib-id-type="orcid">0000-0003-1602-6144</contrib-id>
          <contrib-id contrib-id-type="scopus">7003387326</contrib-id>
          <name>
            <surname>Solov'yov</surname>
            <given-names>Andrei</given-names>
          </name>
          <xref ref-type="aff" rid="aff1"/>
          <email>solovyov@mbnresearch.com</email>
        </contrib>
      </contrib-group>
      <aff id="aff1">MBN Research Center at Frankfurt Innovation Center of Biotechnology</aff>
      <aff id="aff2">Goethe University Frankfurt</aff>
      <pub-date publication-format="electronic" date-type="pub" iso-8601-date="2020-09-24">
        <day>24</day>
        <month>09</month>
        <year>2020</year>
      </pub-date>
      <volume>13</volume>
      <issue>3</issue>
      <fpage>23</fpage>
      <lpage>41</lpage>
      <self-uri xmlns:xlink="http://www.w3.org/1999/xlink" content-type="pdf" xlink:href="https://physmath.spbstu.ru/userfiles/files/articles/2020/3/03_23-41_13(3)2020.pdf"/>
      <abstract xml:lang="en">
        <p>A modification of an embedded-atom method (EAM)-type potential is proposed for a quantitative description of equilibrium and nonequilibrium properties of metal systems within the molecular dynamics framework. The modification generalizes the previously developed linear correction to EAM-type potentials [Sushko et al., J. Phys.: Condens. Matter 28 (2016) 145201] and asymptotically approaches zero at large interatomic distances. A general procedure for constructing this modification is outlined and its relation to the linear correction is elaborated. To benchmark this procedure, we examine the melting phase transition and several equilibrium properties of finite-size nanosystems made of silver, gold and titanium. The simulations performed with the modified potential predict higher bulk melting temperatures of the metals and agree better with experimental values as compared to the original EAM-type potential. Our results show that the modification works well for metals with both cubic and hexagonal lattice structures. The Gupta potential is chosen as an example but the modification proposed can also be applied to other potentials of the EAM type.</p>
      </abstract>
      <kwd-group xml:lang="en">
        <kwd>molecular dynamics simulation</kwd>
        <kwd>many-body potential</kwd>
        <kwd>phase transition</kwd>
        <kwd>equilibrium properties</kwd>
        <kwd>metal nanoparticle</kwd>
      </kwd-group>
    </article-meta>
  </front>
</article>
