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<article article-type="research-article" dtd-version="1.3" xml:lang="en">
  <front xmlns:xlink="http://www.w3.org/1999/xlink">
    <journal-meta>
      <journal-id journal-id-type="elibrary">https://www.elibrary.ru/title_about_new.asp?i</journal-id>
      <journal-title-group>
        <journal-title>Materials physics and mechanics</journal-title>
        <trans-title-group xml:lang="ru">
          <trans-title>Механика и физика материалов</trans-title>
        </trans-title-group>
      </journal-title-group>
      <issn pub-type="epub">1605-8119</issn>
    </journal-meta>
    <article-meta xmlns:xlink="http://www.w3.org/1999/xlink">
      <article-id pub-id-type="publisher-id">13</article-id>
      <article-id pub-id-type="doi">10.18720/MPM.4012018_13</article-id>
      <title-group>
        <article-title>Ab initio calculations of structural and thermal properties of wurtzite Zn1-xCdxO alloys with Debye-Gruneisen model</article-title>
        <trans-title-group xml:lang="ru">
          <trans-title>Ab initio calculations of structural and thermal properties of wurtzite Zn1-xCdxO alloys with Debye-Gruneisen model</trans-title>
        </trans-title-group>
      </title-group>
      <contrib-group>
        <contrib contrib-type="author">
          <name>
            <surname>Fazeli Kisomi</surname>
          </name>
          <xref ref-type="aff" rid="aff1"/>
        </contrib>
        <contrib contrib-type="author">
          <name>
            <surname>Mousavi</surname>
          </name>
          <xref ref-type="aff" rid="aff1"/>
        </contrib>
      </contrib-group>
      <aff id="aff1">Islamic Azad University</aff>
      <pub-date publication-format="electronic" date-type="pub" iso-8601-date="2018-10-20">
        <day>20</day>
        <month>10</month>
        <year>2018</year>
      </pub-date>
      <volume>40</volume>
      <issue>1</issue>
      <fpage>112</fpage>
      <lpage>116</lpage>
      <self-uri xmlns:xlink="http://www.w3.org/1999/xlink" content-type="pdf" xlink:href="https://mpm.spbstu.ru/userfiles/files/MPM140_13_kisomi.pdf"/>
      <abstract xml:lang="en">
        <p>In this paper, structural and thermal properties of Zn1-xCdxO alloys for x=0, 0.125, 0.25, 0.375, 0.5, and 0.625 have been investigated by Ab initio calculations method. Both lattice constants a and c of wurtzite structure follow Vegard's law and are in a good agreement with the experimental data for x=0. The diagrams of specific heat at constant volume versus temperature for different values of x have been plotted and values of specific heat at constant pressure for different concentrations of x at 300K, 600K and 900K have been obtained. The value of specific heat at constant pressure for ZnO has a good consistency with experimental data. Specific heat at constant volume increased by increasing temperature and specific heat at constant pressure decreased by increasing x. The diagrams of Debye temperature versus x at 0K, 300K, 600K and 900K have been plotted, too. These diagrams state that Debye temperature decreases by increasing x or increasing temperature.</p>
      </abstract>
      <kwd-group xml:lang="en">
        <kwd>ab initio calculations</kwd>
        <kwd>thermal properties</kwd>
        <kwd>Debye-Gruneisen model</kwd>
        <kwd>Zn1-xCdxO alloy.</kwd>
      </kwd-group>
    </article-meta>
  </front>
</article>
